STRUCTURE AND C-13 NMR CHEMICAL-SHIFT BEHAVIOR OF N-ALKANE CHAINS IN THE ROTATOR PHASE AS STUDIED BY THE TIGHT-BINDING MO THEORY WITHIN THE INDO/S FRAMEWORK

被引：1

作者：

ISHIKAWA, S

KUROSU, H

ANDO, I

机构：

[1] TOKYO INST TECHNOL,DEPT POLYMER CHEM,MEGURO KU,TOKYO 152,JAPAN

[2] KAO RES LABS,ICHIKAI,TOCHIGI,JAPAN

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1992年 / 273卷

关键词：

D O I：

10.1016/0022-2860(92)87089-E

中图分类号：

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 calculations on the C-13 NMR chemical shifts for n-alkane chains in the rotator phase have been carried out within the INDO/S sum-over-states framework, taking into account the interchain interactions. The calculations show that the interchain interactions play an important role in determining chemical shift behaviour in the rotator phase. The relationship between the structure and C-13 NMR chemical shift was further clarified through the understanding of the electronic state of the n-alkane chains in the rotator phase.

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页码：233 / 241

页数：9

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