Intramolecular interactions in polynorbornanes

被引：0

作者：

Novak, Igor ^{[1
]}

机构：

[1] Charles Sturt Univ, Orange, NSW 2800, Australia

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2014年 / 1044卷

关键词：

Polynorbornanes; Intramolecular interactions; Homodesmotic reactions;

D O I：

10.1016/j.comptc.2014.06.007

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：

The intramolecular interactions involving bridging groups in a series of hetero bridged fused [n]polynorbornanes (n = 1-4) have been studied by using high-level ab initio method (G3-MP2B3) via the series of appropriate homodesmotic and protobranching compensated reactions. The calculated standard reaction enthalpies allowed us to obtain estimates of various nonbonding intramolecular interactions. The existence of rigid polynorbornane skeleton enabled us to "switch on" various interactions in a selective manner. The important intermolecular interactions comprise hydrogen bonding, hyperconjugation and non-bonding repulsive interactions (steric hindrance). (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：62 / 65

页数：4

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