TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Koch, Andreas
A1  - Pihlaja, Kalevi
T1  - Application of (1)J(C,H) coupling constants in conformational analysis
N2  - Conformational equilibria for a number of methyl substituted 1,3-dioxanes 1, 1,3-oxathianes 2 and 1,3-dithianes 3 were calculated at the HF and DFT levels of theory. In addition to the chair conformers also the energetically adjacent twist conformers were considered and the positions of the corresponding conformational equilibria estimated. On the basis of the global energy minima of conformers, participating in the conformational equilibria, the 1J(C,Hax,equ) coupling constants were calculated using the GIAO method and compared with the experimental values obtained from C-13, H- 1 coupled C-13 NMR spectra. The Perlin effect, the influence of the solvent and the suitability of this NMR parameter for assigning the conformational equilibria present are critically discussed. (c) 2005 Elsevier Ltd. All rights reserved
Y1  - 2005
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/13709
SN  - 0040-4020
ER  -