AB-INITIO STUDY OF THE C-13 NUCLEAR SHIELDINGS FOR SOME POLYENALS ANDTHEIR SCHIFF-BASES USING LORG THEORY

Authors
WADE M SAKURAI M INOUE Y TAMURA Y WATANABE Y
Citation
M. Wade et al., AB-INITIO STUDY OF THE C-13 NUCLEAR SHIELDINGS FOR SOME POLYENALS ANDTHEIR SCHIFF-BASES USING LORG THEORY, Magnetic resonance in chemistry, 33(6), 1995, pp. 453-457
Citations number
20
Categorie Soggetti
Spectroscopy,Chemistry
Journal title
Magnetic resonance in chemistry → ACNP
ISSN journal
07491581
Volume
33
Issue
6
Year of publication
1995
Pages
453 - 457
Database
ISI
SICI code
0749-1581(1995)33:6<453:ASOTCN>2.0.ZU;2-9
Abstract
Ab inito LORG (localized orbital/local origin) shielding calculations were applied to some polyenes and their Schiff bases. Computations wer e performed as a function of basis set quality. The use of polarizatio n functions in the shielding calculations for these highly polarizable compounds gives good agreement with the experimental values even for the carbonyl and the imine carbons.