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Ab initio study of the 13C NMR chemical shifts for some polyene compounds as models for the chromophore of rhodopsin

✍ Scribed by M. Wada; M. Sakurai; Y. Inoue; R. Chûjô

Publisher
John Wiley and Sons
Year
1992
Tongue
English
Weight
513 KB
Volume
30
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

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 CN double bond and the protonation of the Schiff base was investigated.

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