TY  - JOUR
A1  - Koch, Andreas
A1  - Mikhova, Bozhana
A1  - Kleinpeter, Erich
T1  - Ab initio MP2/GIAO/NBO study of the delta-syn-axial effect in C-13 NMR spectroscopy
N2  - The C-13 chemical shifts of 20 rigid bicyclic compounds have been calculated with ab initio HF and MP2 methods. The calculations showed very good reproducibility of the experimental values. The molecular orbital interactions in the rigid, nearly planar delta-syn-axial fragments in the isomeric groups of norbornane derivatives 1.x-4.x were studied in detail and were employed to explain the deshielding delta-syn-axial effect in C-13 NMR spectroscopy. (C) 2004 Elsevier B.V. All rights reserved
Y1  - 2004
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/15207
SN  - 0022-2860
ER  -