@article{KleinpeterKoch2012,
  author    = {Kleinpeter, Erich and Koch, Andreas},
  title     = {Are lithium and sodium salts of N-(2-hydroxyphenyl)-salicylaldimine aromatic metalla-hetero[10]annulenes? An answer given by spatial magnetic properties (through space NMR shieldings-TSNMRS)},
  series = {Physical chemistry, chemical physics : a journal of European Chemical Societies},
  volume    = {14},
  journal   = {Physical chemistry, chemical physics : a journal of European Chemical Societies},
  number    = {24},
  publisher = {Royal Society of Chemistry},
  address   = {Cambridge},
  issn      = {1463-9076},
  doi       = {10.1039/c2cp40501f},
  pages     = {8742 -- 8746},
  year      = {2012},
  abstract  = {The spatial magnetic properties (through space NMR shieldings-TSNMRS) of the enol tautomer of N-(2-hydroxyphenyl)-salicylaldimine, the lithium and sodium salts in comparison with cyclodecapentaene and pyrano[2,3-b] pyrrole were studied to answer this question.},
  language  = {en}
}
@misc{PihlajaKleinpeter2012,
  author    = {Pihlaja, Kalevi and Kleinpeter, Erich},
  title     = {Professor Ferenc Fulop a tribute},
  series = {Arkivoc : free online journal of organic chemistry},
  journal   = {Arkivoc : free online journal of organic chemistry},
  publisher = {ARKAT},
  address   = {Gainesville},
  issn      = {1551-7004},
  pages     = {1 -- 5},
  year      = {2012},
  language  = {en}
}
@article{CsuetoertoekiSzatmariKochetal.2011,
  author    = {Csuetoertoeki, Renata and Szatmari, Istvan and Koch, Andreas and Heydenreich, Matthias and Kleinpeter, Erich and Fueloep, Ferenc},
  title     = {Synthesis and conformational analysis of new naphth[1,2-e][1,3]oxazino[3,4-c]quinazoline derivatives},
  series = {Tetrahedron},
  volume    = {67},
  journal   = {Tetrahedron},
  number    = {44},
  publisher = {Elsevier},
  address   = {Oxford},
  issn      = {0040-4020},
  doi       = {10.1016/j.tet.2011.08.074},
  pages     = {8564 -- 8571},
  year      = {2011},
  abstract  = {A new highly functionalized aminonaphthol derivative, 1-(amino(2-aminophenyl)methyl)-2-naphthol (4), was synthesized by the reaction of 2-naphthol, 2-nitrobenzaldehyde and tert-butyl carbamate or benzyl carbamate, followed by reduction and/or removal of the protecting group. The aminonaphthol derivative thus obtained was converted in ring-closure reactions with formaldehyde. benzaldehyde and/or phosgene to the corresponding naphth[1,2-e][1,3]oxazino[3,4-c]quinazoline derivatives. The conformational analysis of some derivatives by NMR spectroscopy and accompanying molecular modelling are also reported.},
  language  = {en}
}
@article{KramerKleinpeter2011,
  author    = {Kramer, Markus and Kleinpeter, Erich},
  title     = {A conformational study of N-acetyl glucosamine derivatives utilizing residual dipolar couplings},
  series = {Journal of magnetic resonance},
  volume    = {212},
  journal   = {Journal of magnetic resonance},
  number    = {1},
  publisher = {Elsevier},
  address   = {San Diego},
  issn      = {1090-7807},
  doi       = {10.1016/j.jmr.2011.06.029},
  pages     = {174 -- 185},
  year      = {2011},
  abstract  = {The conformational analyses of six non-rigid N-acetyl glucosamine (NAG) derivatives employing residual dipolar couplings (RDCs) and NOEs together with molecular dynamics (MD) simulations are presented. Due to internal dynamics we had to consider different conformer ratios existing in solution. The good quality of the correlation between theoretically and experimentally obtained RDCs show the correctness of the calculated conformers even if the ratios derived from the MD simulations do not exactly meet the experimental data. If possible, the results were compared to former published data and commented.},
  language  = {en}
}
@misc{KramerKleinpeter2011,
  author    = {Kramer, Markus and Kleinpeter, Erich},
  title     = {A conformational study of N-acetyl glucosamine derivatives utilizing residual dipolar couplings (vol 212, pg 174, 2011)},
  series = {Journal of magnetic resonance},
  volume    = {213},
  journal   = {Journal of magnetic resonance},
  number    = {1},
  publisher = {Elsevier},
  address   = {San Diego},
  issn      = {1090-7807},
  doi       = {10.1016/j.jmr.2011.09.017},
  pages     = {210 -- 211},
  year      = {2011},
  language  = {en}
}
@article{MarsatHeydenreichKleinpeteretal.2011,
  author    = {Marsat, Jean-Noel and Heydenreich, Matthias and Kleinpeter, Erich and Berlepsch, Hans V. and Boettcher, Christoph and Laschewsky, Andr{\´e}},
  title     = {Self-Assembly into multicompartment micelles and selective solubilization by Hydrophilic-Lipophilic-Fluorophilic block copolymers},
  series = {Macromolecules : a publication of the American Chemical Society},
  volume    = {44},
  journal   = {Macromolecules : a publication of the American Chemical Society},
  number    = {7},
  publisher = {American Chemical Society},
  address   = {Washington},
  issn      = {0024-9297},
  doi       = {10.1021/ma200032j},
  pages     = {2092 -- 2105},
  year      = {2011},
  abstract  = {Amphiphilic linear ternary block copolymers (ABC) were synthesized in three consecutive steps by the reversible addition fragmentation chain transfer (RAFT) method. Using oligo(ethylene oxide) monomethyl ether acrylate, benzyl acrylate, and 1H,1H-perfluorobutyl acrylate monomers, the triblock copolymers consist of a hydrophilic (A), a lipophilic (B), and a fluorophilic (C) block. The block sequence of the triphilic copolymers was varied systematically to provide all possible variations: ABC, ACB, and BAC. All blocks have glass transition temperatures below 0 degrees C. Self-assembly into spherical micellar aggregates was observed in aqueous solution, where hydrophobic cores undergo local phase separation into various ultrastructures as shown by cryogenic transmission electron microscopy (cryo-TEM). Selective solubilization of substantial quantities of hydrocarbon and fluorocarbon low molar mass compounds by the lipophilic and fluorophilic block, respectively, is demonstrated.},
  language  = {en}
}
@article{PihlajaSinkkonenStajeretal.2011,
  author    = {Pihlaja, Kalevi and Sinkkonen, Jari and Stajer, Geza and Koch, Andreas and Kleinpeter, Erich},
  title     = {1-Oxo-1,3-dithiolanes - synthesis and stereochemistry},
  series = {Magnetic resonance in chemistry},
  volume    = {49},
  journal   = {Magnetic resonance in chemistry},
  number    = {7},
  publisher = {Wiley-Blackwell},
  address   = {Malden},
  issn      = {0749-1581},
  doi       = {10.1002/mrc.2764},
  pages     = {443 -- 449},
  year      = {2011},
  abstract  = {1-Oxo-1,3-dithiolane (4) and its cis- and trans-2-methyl (5,6), -4-methyl (7,8) and -5-methyl (9,10) derivatives were prepared by oxidizing the corresponding 1,3-dithiolanes (1-3) with NaIO(4) in water. The oxides were purified and their isomers separated using thin layer chromatography. The structural characterization was carried out with (1)H and (13)C NMR spectroscopy and molecular modelling. The sulfoxides 4-6 and 8-10 attain two S(1) type envelopes (sometimes slightly distorted) the S=O(ax) envelope greatly dominating. Cis-4-methyl-1-oxo-1,3-dithiolane is a special case exhibiting both two closely related S=O(ax) (30 and 27\%) as well as S=O(eq) (21 and 22\%) forms [S(1) and C(4) envelopes, respectively]. The relative energies of these conformations, the values of (1)H-(1)H coupling constants and (1)H and (13)C chemical shifts were estimated by computational methods and they support well the conclusions based on the experimental data.},
  language  = {en}
}
@article{KleinpeterKoch2011,
  author    = {Kleinpeter, Erich and Koch, Andreas},
  title     = {The anisotropic effect of functional groups in H-1 NMR spectra is the molecular response property of spatial NICS-the frozen conformational equilibria of 9-arylfluorenes},
  series = {Tetrahedron},
  volume    = {67},
  journal   = {Tetrahedron},
  number    = {32},
  publisher = {Elsevier},
  address   = {Oxford},
  issn      = {0040-4020},
  doi       = {10.1016/j.tet.2011.06.005},
  pages     = {5740 -- 5743},
  year      = {2011},
  abstract  = {Rotation about the single bond adjoining the aryl and fluorene moieties in 9-arylfluorenes can be frozen out on the NMR timescale if methyl groups are located at either one or both of the ortho positions of the aryl substituent. In the ground-state of these rotamers, the planes of the aryl and fluorene moieties are perpendicular to each other and the methyl substituents are consequently positioned either above the fluorene moiety or in-plane with it; thus, the methyl protons are either shielded or deshielded, respectively, due to the ring current effect of the fluorene moiety. This anisotropic effect on the H-1 chemical shifts of the methyl protons has been quantified on the basis of through-space NMR shieldings (TSNMRS) and subsequently Delta delta(calcd) compared with the experimentally observed chemical shift differences, Delta delta(exp). In this context, the experimental anisotropic effects of functional groups in the H-1 NMR have proven to quantitatively be the molecular response property of theoretical spatial nucleus independent chemical shieldings (NICS). Differences between Delta delta(calcd) and Delta delta(exp) were, for the first time, also quantified as arising from steric compression.},
  language  = {en}
}
@article{ShainyanSuslovaKleinpeter2011,
  author    = {Shainyan, Bagrat A. and Suslova, Elena N. and Kleinpeter, Erich},
  title     = {Conformational analysis of N-phenyl- and N-trifyl-4,4-dimethyl-4-silathiane 1-sulfimides},
  series = {Journal of physical organic chemistry},
  volume    = {24},
  journal   = {Journal of physical organic chemistry},
  number    = {8},
  publisher = {Wiley-Blackwell},
  address   = {Malden},
  issn      = {0894-3230},
  doi       = {10.1002/poc.1811},
  pages     = {698 -- 704},
  year      = {2011},
  abstract  = {N-Substituted 4,4-dimethyl-4-silathiane 1-sulfimides Me2Si(sic)S=NSO2R [R- Ph (1), CF3 (2)] were studied experimentally by variable temperature dynamic NMR spectroscopy. Low temperature 13 C NMR spectra of the two compounds revealed the frozen ring inversion process and approximately equal content of the axial and equatorial conformers. Calculations of the 4-silathiane derivatives 1, 2 and the model compound [R Me (3)] as well as their carbon analogs, the similarly N-substituted (sic)S=NSO2R thiane 1-sulfimides [R = Ph (4), CF3 (5), Me (6)] at the DFT/B3LYP/6-311G(d, p) level in the gas phase and in chloroform solution using the PCM model at the same level of theory showed a strong dependence of the relative stability of the conformer on the solvent. The electronegative trifluoromethyl group increases the relative stability of the axial conformer.},
  language  = {en}
}
@article{KleinpeterLaemmermannKuehn2011,
  author    = {Kleinpeter, Erich and Laemmermann, Anica and K{\"u}hn, Heiner},
  title     = {Synthesis and NMR spectra of the syn and anti isomers of substituted cyclobutanes-evidence for steric and spatial hyperconjugative interactions},
  series = {Tetrahedron},
  volume    = {67},
  journal   = {Tetrahedron},
  number    = {14},
  publisher = {Elsevier},
  address   = {Oxford},
  issn      = {0040-4020},
  doi       = {10.1016/j.tet.2011.02.012},
  pages     = {2596 -- 2604},
  year      = {2011},
  abstract  = {The syn and anti isomers of cis,cis-tricyclo[5.3.0.0(2.6)]dec-3-ene derivatives have been synthesized and their (1)H and (13)C NMR spectra unequivocally analyzed. Both their structures and their (1)H and (13)C NMR chemical shifts were calculated by DFT, the latter two calculations employing the GIAO perturbation method. Additionally, calculated NMR shielding values were partitioned into Lewis and non-Lewis contributions from the bonds and lone pairs involved in the molecules by accompanying NBO and NCS analyses. The differences between the syn and anti isomers were evaluated with respect to steric and spatial hyperconjugation interactions.},
  language  = {en}
}
@article{NeuvonenNeuvonenKochetal.2011,
  author    = {Neuvonen, Kari and Neuvonen, Helmi and Koch, Andreas and Kleinpeter, Erich},
  title     = {NBO analysis of polar and steric effect using the axial-equatorial equilibrium of cyclohexyl acetates as a probe},
  series = {Computational and theoretical chemistry},
  volume    = {964},
  journal   = {Computational and theoretical chemistry},
  number    = {1-3},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {2210-271X},
  doi       = {10.1016/j.comptc.2010.12.033},
  pages     = {234 -- 242},
  year      = {2011},
  abstract  = {The proportion of the axial conformer increases in the ax reversible arrow eq equilibrium of cyclohexyl acetates (RCOOC(6)H(11), R reversible arrow Me, Et, iPr, tBu, CH(2)Cl, CHCl(2), CO(3). CH(2)Br, CHBr(2), CBr(3)) with the increasing size of the acyloxy substitution. The nature of this unexpected steric substituent effect, which is opposite to general stereochemical concepts, was studied by means of ab kiln MO method, accompanied by NBO and isodesmic calculations. NBO parameters seem to be good descriptors for quantitative prediction of the experimental Delta G degrees value of the title conformational equilibrium. The origin and propagation of the substituent effect of the polar substitutions (CH(2)Cl, CHCl(2), CCl(3), CH(2)Br, CHBr(2), CBr(3)) differ, however, from those of the pure alkyl (Me, Et, iPr, tBu) substitutions. The Delta G degrees value of the polar derivatives depends on the qC8 charges, on the occupation of the sigma(center dot)(C1-07) orbital and on the hyperconjugative pi(center dot)(c=O) -> sigma(center dot)(C10-X) and sigma(center dot)(C10-X) -> pi(center dot)(c=O) interactions. The substituent sensitivity of these NBC parameters for the two conformers differ to the effect that the ax reversible arrow eq equilibrium is shifted to the left side with increasing electron withdrawing character of the acyloxy group. The Delta G degrees values of the alkyl derivatives are interpreted in terms of the calculated dipole moments. The destabilization in the non-polar medium (the experimental Delta G degrees values used were measured in CD(2)Cl(2)) due to the enhanced dipolar character is more prominent in the case of the equatorial alkyl conformers. As the consequence, the ax reversible arrow eq equilibrium is shifted to the left despite the increasing size of the R group when going from Me to tBu substitution.},
  language  = {en}
}
@article{KleinpeterKoch2011,
  author    = {Kleinpeter, Erich and Koch, Andreas},
  title     = {Chelatoaromaticity-existing: yes or no? An answer given by spatial magnetic properties (through space NMR shieldings-TSNMRS)},
  series = {Physical chemistry, chemical physics : a journal of European Chemical Societies},
  volume    = {13},
  journal   = {Physical chemistry, chemical physics : a journal of European Chemical Societies},
  number    = {46},
  publisher = {Royal Society of Chemistry},
  address   = {Cambridge},
  issn      = {1463-9076},
  doi       = {10.1039/c1cp21942a},
  pages     = {20593 -- 20601},
  year      = {2011},
  abstract  = {The spatial magnetic properties (through space NMR shieldings-TSNMRS) of metal complexes (with ligands such as acetylacetone, 3-hydroxy-pyran(4) one) and "metallobenzenes" have been calculated by the GIAO perturbation method and visualized as Iso-Chemical-Shielding Surfaces (ICSS) of various sizes and directions. The TSNMRS values, thus obtained, can be successfully employed to quantify and visualize partial aromaticity of the metallocyclic ring by comparison with the spatial magnetic properties of the corresponding non-complexed ligands in comparable structural and electronic situations, and benzene, respectively. Because anisotropy/ring current effects in H-1 NMR spectra proved to be the molecular response property of TSNMRS, the results obtained concerning partial "chelatoaromaticity" are experimentally ensured.},
  language  = {en}
}
@article{ShainyanMoskalikHeydenreichetal.2014,
  author    = {Shainyan, Bagrat A. and Moskalik, Mikhail Yu and Heydenreich, Matthias and Kleinpeter, Erich},
  title     = {Conformational equilibrium and dynamic behavior of bis-N-triflyl substituted 3,8-diazabicyclo[3.2.1]octane},
  series = {Magnetic resonance in chemistry},
  volume    = {52},
  journal   = {Magnetic resonance in chemistry},
  number    = {8},
  publisher = {Wiley-Blackwell},
  address   = {Hoboken},
  issn      = {0749-1581},
  doi       = {10.1002/mrc.4086},
  pages     = {448 -- 452},
  year      = {2014},
  abstract  = {Restricted rotation about the N-S partial double bonds in a bis-N-triflyl substituted 3,8-diazabicyclo[3.2.1]octane derivative 1 has been frozen at low temperature (Delta G* = 11.6 kcal mol(-1)), and the existence of all four rotamers about the two N-S bonds, 3-in, 8-in, 3-in, 8-out, 3-out, 8-in, and 3-out, 8-out, respectively, proved experimentally by NMR spectroscopy and theoretically by DFT and MP2 calculations. Copyright (C) 2014 John Wiley \& Sons, Ltd.},
  language  = {en}
}
@article{ShainyanKleinpeter2014,
  author    = {Shainyan, Bagrat A. and Kleinpeter, Erich},
  title     = {Conformational flexibility of 4,4-dimethyl-3,4-dihydro-2H-1,4-thiasiline and its monoheterocyclic analogs},
  series = {Russian journal of general chemistry},
  volume    = {84},
  journal   = {Russian journal of general chemistry},
  number    = {7},
  publisher = {Pleiades Publ.},
  address   = {New York},
  issn      = {1070-3632},
  doi       = {10.1134/S1070363214070135},
  pages     = {1325 -- 1329},
  year      = {2014},
  abstract  = {Conformational behavior of the first cyclic organosilicon vinylsulfide, 4,4-dimethyl-3,4-dihydro-2H-1,4-thiasiline as well as its monoheterocyclic analogs, 3,4-dihydro-2H-pyran, 3,4-dihydro-2H-thiopyran, and 1,1-dimethyl-1,2,3,4-tetrahydrosiline is studied in comparison with the carbocyclic analog, cyclohexene, using the methods of low-temperature NMR spectroscopy and theoretical calculations at the DFT and MP2 levels of theory. The barrier to the ring inversion with respect to that in cycloxene is increased in 3,4-dihydro-2H-pyran and 1,1-dimethyl-1,2,3,4-tetrahydrosiline, but, in contrast to the suggestions made in the literature, is decreased in 3,4-dihydro-2H-thiopyran. In 4,4-dimethyl-3,4-dihydro-2H-1,4-thiasiline the barrier is intermediate between those in the corresponding monoheterocycles, 1,1-dimethyl-1,2,3,4-tetrahydrosiline and 3,4-dihydro-2H-thiopyran. The observed variations are rationalized from the viewpoint of the interaction of the pi-electrons of the C=C double bond with the orbitals of heteroatoms in the ring. The structure of the transition state for the ring inversion is discussed.},
  language  = {en}
}
@article{MovahedifarModarresiAlamKleinpeteretal.2017,
  author    = {Movahedifar, Fahimeh and Modarresi-Alam, Ali Reza and Kleinpeter, Erich and Schilde, Uwe},
  title     = {Dynamic H-1-NMR study of unusually high barrier to rotation about the partial C-N double bond in N,N-dimethyl carbamoyl 5-aryloxytetrazoles},
  series = {Journal of molecular structure},
  volume    = {1133},
  journal   = {Journal of molecular structure},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0022-2860},
  doi       = {10.1016/j.molstruc.2016.12.010},
  pages     = {244 -- 252},
  year      = {2017},
  abstract  = {The synthesis of new N,N-dimethyl carbamoyl 5-aryloxytetrazoles have been reported. Their dynamic H-1-NMR via rotation about C-N bonds in moiety of urea group [a; CO-NMe2 and b; (2-tetrazolyl)N-CO rotations] in the solvents CDCl3 (223-333 K) and DMSO (298-363 K) is studied. Accordingly, the free energies of activation, obtained 16.5 and 16.9 kcal mol(-1) respectively, attributed to the conformational isomerization about the Me2N-C=O bond (a rotation). Moreover, a and b barrier to rotations in 5-((4-methylphenoxy)-N,N-dimethyl-2H-tetrazole-2-carboxamide (P) also were computed at level of B3LYP using 6-311++G** basis set. The optimized geometry parameters are in good agreement with X-ray structure data. The computation of energy barrier for a and b was determined 16.9 and 2.5 kcal mol(-1), respectively. The former is completely in agreement with the result obtained via dynamic NMR. X-ray structure analysis data demonstrate that just 2-acylated tetrazole was formed in the case of 5-(p-tolyloxy)-N,N-dimethyl-2H-tetrazole-2-carboxamide. X-ray data also revealed a planar trigonal orientation of the Me2N group which is coplanar to carbonyl group with the partial double-bond C-N character. It also demonstrates the synperiplanar position of C=O group with tetrazolyl ring. On average, in solution the plane containing carbonyl bond is almost perpendicular to the plane of the tetrazolyl ring (because of steric effects as confirmed by B3LY12/6-311++G**) while the plane containing Me2N group is coplanar with carbonyl bond which is in contrast with similar urea derivatives and it demonstrates the unusually high rotational energy barrier of these compounds. (C) 2016 Elsevier B.V. All rights reserved.},
  language  = {en}
}
@article{HansenKochKleinpeter2018,
  author    = {Hansen, Poul Erik and Koch, Andreas and Kleinpeter, Erich},
  title     = {Ring current and anisotropy effects on OH chemical shifts in resonance-assisted intramolecular H-bonds},
  series = {Tetrahedron letters},
  volume    = {59},
  journal   = {Tetrahedron letters},
  number    = {23},
  publisher = {Elsevier},
  address   = {Oxford},
  issn      = {0040-4039},
  doi       = {10.1016/j.tetlet.2018.05.006},
  pages     = {2288 -- 2292},
  year      = {2018},
  abstract  = {Ring current effects on resonance-assisted and intramolecularly bridged hydrogen bond protons for 10-hydroxybenzo[h]quinoline 1 and a number of related compounds were calculated and the through-space NMR shieldings (TSNMRS) obtained hereby visualized as iso-chemical-shielding surfaces (ICSS) of various size and direction. These calculations revealed that this through-space effect is comparably large (up to 2 ppm) dependent on the position of the intramolecularly bridged OH proton, and therefore, contribute considerably to the chemical shift of the latter making it questionable to use delta(OH)/ppm in the estimation of intramolecular hydrogen bond strength without taking this into account. Furthermore, the anisotropy effects of additional groups on the aromatic moiety (e.g. the carbonyl group in salicylaldehyde or in o-hydroxyacetophenone of ca. 0.6 ppm deshielding) should also be considered. These through-space effects need to be taken into account when using OH chemical shifts to estimate hydrogen bond strength.},
  language  = {en}
}
@article{BuyinzaDereseNdakalaetal.2021,
  author    = {Buyinza, Daniel and Derese, Solomon and Ndakala, Albert and Heydenreich, Matthias and Yenesew, Abiy and Koch, Andreas and Oriko, Richard},
  title     = {A coumestan and a coumaronochromone from Millettia lasiantha},
  series = {Biochemical systematics and ecology},
  volume    = {97},
  journal   = {Biochemical systematics and ecology},
  publisher = {Elsevier},
  address   = {Oxford},
  issn      = {0305-1978},
  doi       = {10.1016/j.bse.2021.104277},
  pages     = {5},
  year      = {2021},
  abstract  = {The manuscript describes the phytochemical investigation of the roots, leaves and stem bark of Millettia lasiantha resulting in the isolation of twelve compounds including two new isomeric isoflavones lascoumestan and las-coumaronochromone. The structures of the new compounds were determined using different spectroscopic techniques.},
  language  = {en}
}
@phdthesis{Heinz2024,
  author    = {Heinz, Markus},
  title     = {Synthese von Monomeren auf der Basis nachwachsender Rohstoffe und ihre Polymerisation},
  doi       = {10.25932/publishup-63794},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-637943},
  school      = {Universit{\"a}t Potsdam},
  pages     = {XVII, 267},
  year      = {2024},
  abstract  = {Die vorliegende Arbeit thematisiert die Synthese und die Polymerisation von Monomeren auf der Basis nachwachsender Rohstoffe wie zum Beispiel in Gew{\"u}rzen und ätherischen Ölen enthaltenen kommerziell verf{\"u}gbaren Phenylpropanoiden (Eugenol, Isoeugenol, Zimtalkohol, Anethol und Estragol) und des Terpenoids Myrtenol sowie ausgehend von der Rinde einer Birke (Betula pendula) und der Korkeiche (Quercus suber). Ausgew{\"a}hlte Phenylpropanoide (Eugenol, Isoeugenol und Zimtalkohol) und das Terpenoid Myrtenol wurden zun{\"a}chst in den jeweiligen Laurylester {\"u}berf{\"u}hrt und anschließend das olefinische Strukturelement epoxidiert, wobei 4 neue (2-Methoxy-4-(oxiran-2-ylmethyl)phenyldodecanoat, 2-Methoxy-4-(3-methyl-oxiran-2-yl)phenyldodecanoat, (3-Phenyloxiran-2-yl)methyldodecanoat, (7,7-Dimethyl-3-oxatricyclo[4.1.1.02,4]octan-2-yl)methyldodecanoat) und 2 bereits bekannte monofunktionelle Epoxide (2-(4-Methoxybenzyl)oxiran und 2-(4-Methoxyphenyl)-3-methyloxiran) erhalten wurden, die mittels 1H-NMR-, 13C-NMR- und FT-IR-Spektroskopie sowie mit DSC untersucht wurden. Die Photo-DSC Untersuchung der Epoxidmonomere in einer kationischen Photopolymerisation bei 40 °C ergab die maximale Polymerisationsgeschwindigkeit (Rpmax: 0,005 s-1 bis 0,038 s-1) sowie die Zeit (tmax: 13 s bis 26 s) bis zum Erreichen des Rpmax-Wertes und f{\"u}hrte zu fl{\"u}ssigen Oligomeren, deren zahlenmittlerer Polymerisationsgrad mit 3 bis 6 mittels GPC bestimmt wurde. Die Umsetzung von 2-Methoxy-4-(oxiran-2-ylmethyl)phenyldodecanoat mit Methacrylsäure ergab ein Isomerengemisch (2-Methoxy-4-(2-hydroxy-3-(methacryloyloxy)propyl)phenyldodecanoat und 2-Methoxy-4-(2-(methacryl-oyloxy)-3-hydroxypropyl)phenyldodecanoat), das mittels Photo-DSC in einer freien radikalischen Photopolymerisation untersucht wurde (Rpmax: 0,105 s-1 und tmax: 5 s), die zu festen in Chloroform unlöslichen Polymeren f{\"u}hrte. Aus Korkpulver und gemahlener Birkenrinde wurden selektiv 2 kristalline ω-Hydroxyfettsäuren (9,10-Epoxy-18-hydroxyoctadecansäure und 22-Hydroxydocosansäure) isoliert. Die kationische Photopolymerisation der 9,10-Epoxy-18-hydroxyoctadecansäure ergab einen nahezu farblosen transparenten und bei Raumtemperatur elastischen Film, welcher ein Anwendungspotential f{\"u}r Oberflächenbeschichtungen hat. Aus der Reaktion von 9,10-Epoxy-18-hydroxyoctadecansäure mit Methacrylsäure wurde ein bei Raumtemperatur fl{\"u}ssiges Gemisch aus zwei Konstitutionsisomeren (9,18-Dihydroxy-10-(methacryloyloxy)octadecansäure und 9-(Methacryloyloxy)-10,18-dihydroxyoctadecansäure) erhalten (Tg: -60 °C). Die radikalische Photopolymerisation dieser Konstitutionsisomere wurde ebenfalls mittels Photo-DSC untersucht (Rpmax: 0,098 s-1 und tmax: 3,8 s). Die Reaktion von 22-Hydroxydocosansäure mit Methacryloylchlorid ergab die kristalline 22-(Methacryloyloxy)docosansäure, welche ebenfalls in einer radikalischen Photopolymerisation mittels Photo-DSC untersucht wurde (Rpmax: 0,023 s-1 und tmax: 9,6 s). Die mittels AIBN in Dimethylsulfoxid initiierte Homopolymerisation der 22-(Methacryloyloxy)docosansäure und der Isomerengemische bestehend aus 2-Methoxy-4-(2-hydroxy-3-(methacryloyloxy)propyl)phenyldodecanoat und 2-Methoxy-4-(2-(methacryl-oyloxy)-3-hydroxypropyl)phenyldodecanoat sowie aus 9,18-Dihydroxy-10-(methacryloy-loxy)octadecansäure und 9-(Methacryloyloxy)-10,18-dihydroxyoctadecansäure ergab feste lösliche Polymere, die mittels 1H-NMR- und FT-IR-Spektroskopie, GPC (Poly(2-methoxy-4-(2-hydroxy-3-(methacryloyloxy)propyl)phenyldodecanoat / 2-methoxy-4-(2-(methacryloyloxy)-3-hydroxypropyl)phenyldodecanoat): Pn = 94) und DSC (Poly(2-methoxy-4-(2-hydroxy-3-(methacryloyloxy)propyl)phenyldodecanoat / 2-methoxy-4-(2-(methacryloyloxy)-3-hydroxypropyl)phenyldodecanoat): Tg: 52 °C; Poly(9,18-dihydroxy-10-(methacryloyloxy)-octadecansäure / 9-(methacryloyloxy)-10,18-dihydroxyoctadecansäure): Tg: 10 °C; Poly(22-(methacryloyloxy)docosansäure): Tm: 74,1 °C, wobei der Schmelzpunkt mit dem des Photopolymers (Tm = 76,8 °C) vergleichbar ist) charakterisiert wurden. Das bereits bekannte Monomer 4-(4-Methacryloyloxyphenyl)butan-2-on wurde ausgehend von 4-(4-Hydroxyphenyl)butan-2-on hergestellt, welches aus Birkenrinde gewonnen werden kann, und unter identischen Bedingungen f{\"u}r einen Vergleich mit den neuen Monomeren polymerisiert. Die freie radikalische Polymerisation f{\"u}hrte zu Poly(4-(4-methacryloyloxyphenyl)butan-2-on) (Pn: 214 und Tg: 83 °C). Neben der Homopolymerisation wurde eine statistische Copolymerisation des Isomerengemisches 2-Methoxy-4-(2-hydroxy-3-(methacryl-oyloxy)propyl)phenyldodecanoat / 2-Methoxy-4-(2-(methacryloyloxy)-3-hydroxypropyl)-phenyldodecanoat mit 4-(4-Methacryloyloxyphenyl)butan-2-on untersucht, wobei ein äquimolarer Einsatz der Ausgangsmonomere zu einem Anstieg der Ausbeute, der Molmassenverteilung und der Dispersität des Copolymers (Tg: 44 °C) f{\"u}hrte. Die unter Verwendung von Diethylcarbonat als „gr{\"u}nes" Lösungsmittel mittels AIBN initiierten freien radikalischen Homopolymerisationen von 4-(4-Methacryloyloxyphenyl)butan-2-on und von Laurylmethacrylat ergaben vergleichbare Polymerisationsgrade der Homopolymere (Pn: 150), welche jedoch aufgrund ihrer Strukturunterschiede deutlich unterschiedliche Glas{\"u}bergangstemperaturen hatten (Poly(4-(4-methacryloyloxyphenyl)butan-2-on): Tg: 70 °C, Poly(laurylmethacrylat) Tg: -49 °C. Eine statistische Copolymerisation äquimolarer Stoffmengen der beiden Monomere in Diethylcarbonat f{\"u}hrte bei einer Polymerisationszeit von 60 Minuten zu einem leicht bevorzugten Einbau des 4-(4-Methacryloyloxyphenyl)butan-2-on in das Copolymer (Tg: 17 °C). Copolymerisationsdiagramme f{\"u}r die freien radikalischen Copolymerisationen von 4-(4-Methacryloyloxyphenyl)butan-2-on mit n-Butylmethacrylat beziehungsweise 2-(Dimethylamino)ethylmethacrylat (t: 20 min bis 60 min; Molenbr{\"u}che (X) f{\"u}r 4-(4-Methacryloyloxyphenyl)butan-2-on: 0,2; 0,4; 0,6 und 0,8) zeigten ein nahezu ideales azeotropes Copolymerisationsverhalten, obwohl ein leicht bevorzugter Einbau von 4-(4-Methacryloyloxyphenyl)butan-2-on in das jeweilige Copolymer beobachtet wurde. Dabei korreliert ein Anstieg der Ausbeute und der Glas{\"u}bergangstemperatur der erhaltenen Copolymere mit einem zunehmenden Gehalt an 4-(4-Methacryloyloxyphenyl)butan-2-on im Reaktionsgemisch. Die unter Einsatz der modifizierten Gibbs-DiMarzio-Gleichung berechneten Glas{\"u}bergangstemperaturen der Copolymere stimmten mit den gemessenen Werten gut {\"u}berein. Das ist eine gute Ausgangsbasis f{\"u}r die Bestimmung der Glas{\"u}bergangstemperatur eines Copolymers mit einer beliebigen Zusammensetzung.},
  language  = {de}
}
@article{XuNieWangetal.2021,
  author    = {Xu, Xun and Nie, Yan and Wang, Weiwei and Ma, Nan and Lendlein, Andreas},
  title     = {Periodic thermomechanical modulation of toll-like receptor expression and distribution in mesenchymal stromal cells},
  series = {MRS communications / a publication of the Materials Research Society},
  volume    = {11},
  journal   = {MRS communications / a publication of the Materials Research Society},
  number    = {4},
  publisher = {Springer},
  address   = {Berlin},
  issn      = {2159-6867},
  doi       = {10.1557/s43579-021-00049-5},
  pages     = {425 -- 431},
  year      = {2021},
  abstract  = {Toll-like receptor (TLR) can trigger an immune response against virus including SARS-CoV-2. TLR expression/distribution is varying in mesenchymal stromal cells (MSCs) depending on their culture environments. Here, to explore the effect of periodic thermomechanical cues on TLRs, thermally controlled shape-memory polymer sheets with programmable actuation capacity were created. The proportion of MSCs expressing SARS-CoV-2-associated TLRs was increased upon stimulation. The TLR4/7 colocalization was promoted and retained in the endoplasmic reticula. The TLR redistribution was driven by myosin-mediated F-actin assembly. These results highlight the potential of boosting the immunity for combating COVID-19 via thermomechanical preconditioning of MSCs.},
  language  = {en}
}
@article{ZudeHashimHassetal.2019,
  author    = {Zude, Manuela and Hashim, Norhashila and Hass, Roland and Polley, Nabarun and Regen, Christian},
  title     = {Validation study for measuring absorption and reduced scattering coefficients by means of laser-induced backscattering imaging},
  series = {Postharvest Biology and Technology},
  volume    = {153},
  journal   = {Postharvest Biology and Technology},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0925-5214},
  doi       = {10.1016/j.postharvbio.2019.04.002},
  pages     = {161 -- 168},
  year      = {2019},
  abstract  = {Decoupling of optical properties appears challenging, but vital to get better insight of the relationship between light and fruit attributes. In this study, nine solid phantoms capturing the ranges of absorption (μa) and reduced scattering (μs') coefficients in fruit were analysed non-destructively using laser-induced backscattering imaging (LLBI) at 1060 nm. Data analysis of LLBI was carried out on the diffuse reflectance, attenuation profile obtained by means of Farrell's diffusion theory either calculating μa [cm-1] and μs' [cm-1] in one fitting step or fitting only one optical variable and providing the other one from a destructive analysis. The nondestructive approach was approved when calculating one unknown coefficient non-destructively, while no ability of the method was found to analysis both, μa and μs', non-destructively. Setting μs' according to destructive photon density wave (PDW) spectroscopy and fitting μa resulted in root mean square error (rmse) of 18.7\% in comparison to fitting μs' resulting in rmse of 2.6\%, pointing to decreased measuring uncertainty, when the highly variable μa was known. The approach was tested on European pear, utilizing destructive PDW spectroscopy for setting one variable, while LLBI was applied for calculating the remaining coefficient. Results indicated that the optical properties of pear obtained from PDW spectroscopy as well as LLBI changed concurrently in correspondence to water content mainly. A destructive batch-wise analysis of μs' and online analysis of μa may be considered in future developments for improved fruit sorting results, when considering fruit with high variability of μs'.},
  language  = {en}
}