TY  - JOUR
A1  - Soliveres, Santiago
A1  - Manning, Peter
A1  - Prati, Daniel
A1  - Gossner, Martin M.
A1  - Alt, Fabian
A1  - Arndt, Hartmut
A1  - Baumgartner, Vanessa
A1  - Binkenstein, Julia
A1  - Birkhofer, Klaus
A1  - Blaser, Stefan
A1  - Bluethgen, Nico
A1  - Boch, Steffen
A1  - Boehm, Stefan
A1  - Boerschig, Carmen
A1  - Buscot, Francois
A1  - Diekoetter, Tim
A1  - Heinze, Johannes
A1  - Hoelzel, Norbert
A1  - Jung, Kirsten
A1  - Klaus, Valentin H.
A1  - Klein, Alexandra-Maria
A1  - Kleinebecker, Till
A1  - Klemmer, Sandra
A1  - Krauss, Jochen
A1  - Lange, Markus
A1  - Morris, E. Kathryn
A1  - Mueller, Joerg
A1  - Oelmann, Yvonne
A1  - Overmann, Jörg
A1  - Pasalic, Esther
A1  - Renner, Swen C.
A1  - Rillig, Matthias C.
A1  - Schaefer, H. Martin
A1  - Schloter, Michael
A1  - Schmitt, Barbara
A1  - Schoening, Ingo
A1  - Schrumpf, Marion
A1  - Sikorski, Johannes
A1  - Socher, Stephanie A.
A1  - Solly, Emily F.
A1  - Sonnemann, Ilja
A1  - Sorkau, Elisabeth
A1  - Steckel, Juliane
A1  - Steffan-Dewenter, Ingolf
A1  - Stempfhuber, Barbara
A1  - Tschapka, Marco
A1  - Tuerke, Manfred
A1  - Venter, Paul
A1  - Weiner, Christiane N.
A1  - Weisser, Wolfgang W.
A1  - Werner, Michael
A1  - Westphal, Catrin
A1  - Wilcke, Wolfgang
A1  - Wolters, Volkmar
A1  - Wubet, Tesfaye
A1  - Wurst, Susanne
A1  - Fischer, Markus
A1  - Allan, Eric
T1  - Locally rare species influence grassland ecosystem multifunctionality
JF  - Philosophical transactions of the Royal Society of London : B, Biological sciences
N2  - Species diversity promotes the delivery of multiple ecosystem functions (multifunctionality). However, the relative functional importance of rare and common species in driving the biodiversity multifunctionality relationship remains unknown. We studied the relationship between the diversity of rare and common species (according to their local abundances and across nine different trophic groups), and multifunctionality indices derived from 14 ecosystem functions on 150 grasslands across a land use intensity (LUI) gradient. The diversity of above- and below-ground rare species had opposite effects, with rare above-ground species being associated with high levels of multifunctionality, probably because their effects on different functions did not trade off against each other. Conversely, common species were only related to average, not high, levels of multifunctionality, and their functional effects declined with LUI. Apart from the community level effects of diversity, we found significant positive associations between the abundance of individual species and multifunctionality in 6% of the species tested. Species specific functional effects were best predicted by their response to LUI: species that declined in abundance with land use intensification were those associated with higher levels of multifunctionality. Our results highlight the importance of rare species for ecosystem multifunctionality and help guiding future conservation priorities.
KW  - biodiversity
KW  - common species
KW  - ecosystem function
KW  - identity hypothesis
KW  - land use
KW  - multitrophic
Y1  - 2016
U6  - https://doi.org/10.1098/rstb.2015.0269
SN  - 0962-8436
SN  - 1471-2970
VL  - 371
SP  - 3175
EP  - 3185
PB  - Royal Society
CY  - London
ER  - 
TY  - JOUR
A1  - Balci, K.
A1  - Akkaya, Y.
A1  - Akyuz, S.
A1  - Collier, W. B.
A1  - Stricker, M. C.
A1  - Stover, D. D.
A1  - Ritzhaupt, G.
A1  - Koch, Andreas
A1  - Kleinpeter, Erich
T1  - The effects of conformation and zwitterionic tautomerism on the structural and vibrational spectral data of anserine
JF  - Vibrational spectroscopy : an international journal devoted to applications of infrared and raman spectroscopy
N2  - In this study, the stable conformers of neutral anserine were searched by molecular dynamics simulations and energy minimization calculations using the MM2 force field. Thermochemical calculations at B3LYP/6-31G(d) level of theory followed these preliminary calculations. The results confirmed that neutral anserine has quite a flexible structure and many stable gauche and trans conformers at room temperature. Nevertheless, two are considerably more favourable in energy than the others and expected to dominate the gas-phase and matrix IR spectra of the molecule. The corresponding structural and vibrational spectral data for these two conformers of neutral anserine, whose relative stabilities were also examined by high-accuracy energy calculations carried out using G3MP2B3 method, and for the most stable conformer of anserine in zwitterion form were calculated at B3LYP/6-311++G(d,p) level of theory. The calculated harmonic force constants were refined using the Scaled Quantum Mechanical Force Field (SQM-FF) method and then used to produce the refined wavenumbers, potential energy distributions (PEDs) and IR and Raman intensities. These refined data together with the scaled harmonic wavenumbers obtained using another method, Dual Scale factors (DS), enabled us to correctly analyse the observed IR and Raman spectra of anserine and revealed the effects of conformation and zwitterionic tautomerism on its structural and vibrational spectral data. (C) 2016 Elsevier B.V. All rights reserved.
KW  - Anserine
KW  - Matrix IR spectrum
KW  - Tautomerism
KW  - SQM-FF
KW  - Dual scale factors
Y1  - 2016
U6  - https://doi.org/10.1016/j.vibspec.2016.08.003
SN  - 0924-2031
SN  - 1873-3697
VL  - 86
SP  - 277
EP  - 289
PB  - Elsevier
CY  - Amsterdam
ER  - 
TY  - JOUR
A1  - Wentrup, Curt
A1  - Koch, Rainer
A1  - Kleinpeter, Erich
T1  - Twisted C=C Double Bonds with Very Low Rotational Barriers in Dioxanediones and Isoxazolones Determined by Low-Temperature Dynamic NMR Spectroscopy and Computational Chemistry
JF  - European journal of organic chemistry
KW  - NMR spectroscopy
KW  - Twisted double bonds
KW  - Push-pull effect
KW  - Density functional calculations
Y1  - 2016
U6  - https://doi.org/10.1002/ejoc.201600931
SN  - 1434-193X
SN  - 1099-0690
SP  - 4985
EP  - 4990
PB  - Wiley-VCH
CY  - Weinheim
ER  - 
TY  - JOUR
A1  - Barta, Petra
A1  - Szatmari, Istvan
A1  - Fueloep, Ferenc
A1  - Heydenreich, Matthias
A1  - Koch, Andreas
A1  - Kleinpeter, Erich
T1  - Synthesis and stereochemistry of new naphth[1,3]oxazino[3,2-a] benzazepine and naphth[1,3]oxazino[3,2-e]thienopyridine derivatives
JF  - Tetrahedron
N2  - Through the reactions of 1- or 2-naphthol and 4,5-dihydro-3H-benz[c]azepine or 6,7-dihydrothieno[3,2-c]pyridine, new aminonaphthol derivatives were prepared. The syntheses were extended by using N-containing naphthol analogues such as 5-hydroxyisoquinoline and 6-hydroxyquinoline. The ring closures of the novel bifunctional compounds were also achieved, resulting in new naphth[2,1-e][1,3]oxazines, naphth[1,2-e][1,3]oxazines, isoquinolino[5,6-e][1,3]oxazines and quinolino[5,6-e][1,3]oxazines. H-1 NMR spectra of the target heterocycles 16, 20 and 21 were sufficiently resolved to indentify the present stereochemistry; therefore, beside computed structures, spatial experimental (dipolar coupling-NOE) and computed (ring current effect of the naphthyl moiety-TSNMRS) NMR studies were employed. The studied heterocycles exist exclusively as S(14b),R(N), R(14b),S(N), and S(16b)S(N) isomers, respectively. The flexible moieties of the studied compounds prefer. (C) 2016 Elsevier Ltd. All rights reserved.
KW  - Modified Mannich reaction
KW  - Thienopyridine
KW  - Benzazepine
KW  - NMR spectroscopy
KW  - Stereochemistry
KW  - Theoretical calculations
Y1  - 2016
U6  - https://doi.org/10.1016/j.tet.2016.03.058
SN  - 0040-4020
VL  - 72
SP  - 2402
EP  - 2410
PB  - Elsevier
CY  - Oxford
ER  - 
TY  - JOUR
A1  - Rasovic, Aleksandar
A1  - Blagojevic, Vladimir
A1  - Baranac-Stojanovic, Marija
A1  - Kleinpeter, Erich
A1  - Markovic, Rade
A1  - Minic, Dragica M.
T1  - Quantification of the push-pull effect in 2-alkylidene-4-oxothiazolidines by using NMR spectral data and barriers to rotation around the C=C bond
JF  - New journal of chemistry
N2  - Information about the strength of donor-acceptor interactions in push-pull alkenes is valuable, as this so-called "push-pull effect' influences their chemical reactivity and dynamic behaviour. In this paper, we discuss the applicability of NMR spectral data and barriers to rotation around the CQC double bond to quantify the push-pull effect in biologically important 2-alkylidene-4-oxothiazolidines. While olefinic proton chemical shifts and differences in C-13 NMR chemical shifts of the two carbons constituting the CQC double bond fail to give the correct trend in the electron withdrawing ability of the substituents attached to the exocyclic carbon of the double bond, barriers to rotation prove to be a reliable quantity in providing information about the extent of donor-acceptor interactions in the push-pull systems studied. In particular all relevant kinetic data, that is the Arrhenius parameters ( apparent activation energy Ea and frequency factor A) and activation parameters ( Delta S-double dagger, Delta H-double dagger and Delta G(double dagger)), were determined from the data of the experimentally studied configurational isomerization of ( E)-9a. These results were compared to previously published related data for other two compounds, ( Z)-1b and ( 2E, 5Z)-7, showing that experimentally determined Delta G(double dagger) values are a good indicator of the strength of push-pull character. Theoretical calculations of the rotational barriers of eight selected derivatives excellently correlate with the calculated CQC bond lengths and corroborate the applicability of Delta G(double dagger) for estimation of the strength of the push-pull effect in these and related systems.
Y1  - 2016
U6  - https://doi.org/10.1039/c6nj00901h
SN  - 1144-0546
SN  - 1369-9261
VL  - 40
SP  - 6364
EP  - 6373
PB  - Royal Society of Chemistry
CY  - Cambridge
ER  - 
TY  - JOUR
A1  - Reppert, Alexander von
A1  - Sarhan, Radwan Mohamed
A1  - Stete, Felix
A1  - Pudell, Jan-Etienne
A1  - Del Fatti, N.
A1  - Crut, A.
A1  - Koetz, Joachim
A1  - Liebig, Ferenc
A1  - Prietzel, Claudia Christina
A1  - Bargheer, Matias
T1  - Watching the Vibration and Cooling of Ultrathin Gold Nanotriangles by Ultrafast X-ray Diffraction
JF  - The journal of physical chemistry : C, Nanomaterials and interfaces
N2  - We study the vibrations of ultrathin gold nanotriangles upon optical excitation of the electron gas by ultrafast X-ray diffraction. We quantitatively measure the strain evolution in these highly asymmetric nano-objects, providing a direct estimation of the amplitude and phase of the excited vibrational motion. The maximal strain value is well reproduced by calculations addressing pump absorption by the nanotriangles and their resulting thermal expansion. The amplitude and phase of the out-of-plane vibration mode with 3.6 ps period dominating the observed oscillations are related to two distinct excitation mechanisms. Electronic and phonon pressures impose stresses with different time dependences. The nanosecond relaxation of the expansion yields a direct temperature sensing of the nano-object. The presence of a thin organic molecular layer at the nanotriangle/substrate interfaces drastically reduces the thermal conductance to the substrate.
Y1  - 2016
U6  - https://doi.org/10.1021/acs.jpcc.6b11651
SN  - 1932-7447
VL  - 120
SP  - 28894
EP  - 28899
PB  - American Chemical Society
CY  - Washington
ER  -