INTERCHAIN INTERACTION OF C-13 NMR CHEMICAL-SHIFT AND ELECTRONIC-STRUCTURE OF POLYPEPTIDE-CHAINS IN THE SOLID-STATE AS STUDIED BY TIGHT-BINDING MO THEORY - POLY(L-ALANINE) WITH THE RIGHT-HANDED AND LEFT-HANDED ALPHA-HELIX FORMS

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作者：

KUROSU, H

ANDO, I

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JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1991年 / 77卷

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O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Tight-binding MO-INDO/S sum-over-states theory has been employed to calculate the C-13 NMR chemical shifts and electronic structures for seven right- and left-handed alpha-poly (L-alanine) chain models taking into account interchain interactions. The calculations show that the interchain interactions play an important role in determining the chemical shift behavior. Further, the effects of interchain distance on the chemical shift and electronic structure are discussed.

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页码：231 / 242

页数：12

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