@article{ShainyanKirpichenkoKleinpeter2015,
  author    = {Shainyan, Bagrat A. and Kirpichenko, Svetlana V. and Kleinpeter, Erich},
  title     = {Stereochemistry of 3-isopropoxy-3-methyl-1,3-oxasilinane-the first 3-silatetrahydropyran with an exo-cyclic RO-Si bond},
  series = {Tetrahedron},
  volume    = {71},
  journal   = {Tetrahedron},
  number    = {38},
  publisher = {Elsevier},
  address   = {Oxford},
  issn      = {0040-4020},
  doi       = {10.1016/j.tet.2015.07.047},
  pages     = {6720 -- 6726},
  year      = {2015},
  abstract  = {Molecular structure and conformational behavior of 3-isopropoxy-3-methyl-3-oxasilinane is studied by low temperature C-13 NMR spectroscopy and theoretical calculations (DFT, MP2). Two conformers, 1-ROax and 1-ROeq, were found experimentally and located on the potential energy surface. LT C-13 NMR spectroscopy gives almost equal population of the two conformers at 98 K with Delta G(98K)degrees=0.02 kcal/mol in favor of 1-ROax and Delta G(98K)(\#)=4.5 kcal/mol. The corresponding DFT calculated values (Delta G(98K)degrees=0.03 kcal/mol, Delta G(98K)(\#)=5.1 kcal/mol) are in excellent agreement with the experiment. Detailed DFT and MP2 calculations of the solvent effect on the conformational equilibrium were performed and highlighted the leveling out of the two conformers when transferred from gas to solution. (C) 2015 Published by Elsevier Ltd.},
  language  = {en}
}
@article{KozlevcarGamezdeGelderetal.2011,
  author    = {Kozlevcar, Bojan and Gamez, Patrick and de Gelder, Rene and Jaglicic, Zvonko and Strauch, Peter and Kitanovski, Nives and Reedijk, Jan},
  title     = {Counterion and solvent effects on the primary coordination sphere of copper(II) Bis(3,5-dimethylpyrazol-1-yl)acetic acid coordination compounds},
  series = {European journal of inorganic chemistry : a journal of ChemPubSoc Europe},
  journal   = {European journal of inorganic chemistry : a journal of ChemPubSoc Europe},
  number    = {24},
  publisher = {Wiley-Blackwell},
  address   = {Malden},
  issn      = {1434-1948},
  doi       = {10.1002/ejic.201100410},
  pages     = {3650 -- 3655},
  year      = {2011},
  abstract  = {Four copper(II) coordination compounds with the neutral ligand bis(3,5-dimethylpyrazol-1-yl)acetic acid (Hbdmpza, C(12)H(16)N(4)O(2)) and its anionic form (bdmpza(-)), namely [Cu(Hbdmpza)(2)](HSO(4))(2) (1), [Cu(Hbdmpza)(2)]Cl(2) (2), [Cu(bdmpza)(2)](CH(3)COOH)(H(2)O) (3), and [Cu(bdmpza)(2)][Cu(2)(O(2)CCH(3))(4)] (4) have been synthesized starting from different metal salts. All the compounds have been fully characterized by physical and analytical methods. In addition, a single-crystal XRD analysis revealed the 3D structure of 1, which exhibits tridentate, vicinal N,N,O-coordination of two symmetry-related Hbdmpza ligands in an elongated octahedral arrangement with four equatorial nitrogen atoms and two axial oxygen atoms. The neutral carboxylic moiety acts as a hydrogen-bond donor to a HSO(4)(-) counterion. The two hydrogensulfates form a unique hydrogen-bonded pair (HSO(4)(-))(2) with very short O center dot center dot center dot O distances (2.59 angstrom) bridged between adjacent [Cu(HL)(2)](2+) coordination units. Also a short O center dot center dot center dot O contact (2.54 angstrom) is present between the C-OH and an 0 of a hydrogensulfate. A characteristic IR C=O vibration is observed at 1700 cm(-1) for 1 and 2, whereas the v(as)(O(2)C) vibration is present at 1650 cm(-1) for 3 and 4. These IR data strongly suggest the presence of Hbdmpza ligands in 1 and 2 and the deprotonated form bdmpza- in 3 and 4. A mononuclear coordination unit [CuL(2)], as proven for 1 by X-ray diffraction, is also proposed for the other compounds 2-4. In compound 4, an additional dinuclear [Cu(2)(O(2)CCH(3))(4)] neutral coordination unit is present, as deduced from the vibration bands v(as)(O(2)C) at 1600 cm(-1) and v(s)(O(2)C) at 1420 cm(-1), which are typical of a carboxylate function, and from the two-species analysis of the chi(M)T(T) curve of the magnetic susceptibility data (2J = -322 cm(-1)). Also, the EPR spectra recorded at different temperatures agree with this structure.},
  language  = {en}
}