Premium
Ab initio study of the 13 C nuclear shieldings for some polyenals and their schiff bases using LORG theory
Author(s) -
Wada Mitsuhito,
Sakurai Minoru,
Inoue Yoshio,
Tamura Yusuke,
Watanabe Yoichi
Publication year - 1995
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260330608
Subject(s) - chemistry , imine , ab initio , polarizability , basis set , computational chemistry , electromagnetic shielding , gaussian orbital , molecular orbital , ab initio quantum chemistry methods , molecular physics , density functional theory , molecule , quantum mechanics , organic chemistry , physics , catalysis
Ab initio LORG (localized orbital/local origin) shielding calculations were applied to some polyenes and their Schiff bases. Computations were performed as a function of basis set quality. The use of polarization 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.