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Ab initio study of the 13 C NMR chemical shifts for some polyene compounds as models for the chromophore of rhodopsin
Author(s) -
Wada M.,
Sakurai M.,
Inoue Y.,
Chûjô R.
Publication year - 1992
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.1260300906
Subject(s) - chemistry , polyene , ab initio , chemical shift , chromophore , bacteriorhodopsin , computational chemistry , ab initio quantum chemistry methods , nuclear magnetic resonance spectroscopy , moiety , stereochemistry , crystallography , photochemistry , molecule , organic chemistry , biochemistry , membrane
Ab initio NMR shieldings, based on the Hansen and Bouman theory, were calculated for some polyene compounds in order to apply the method to retinal proteins. It is shown that the ab initio results reproduce well the magnetic properties peculiar to the polyene 13 C chemical shifts. In addition, the 13 C and 15 N shieldings were calculated for several amines as model compounds of the retinal moiety located in bacteriorhodopsin, and the effect on the chemical shifts of the syn – anti orientation about the CN double bond and the protonation of the Schiff base was investigated.