Selecting weak bonding sites: effect of a methyl group in the acetylene-polyyne interaction

被引：11

作者：

Chenoweth, K ^{[1
]}

Dykstra, CE ^{[1
]}

机构：

[1] Indiana Univ Purdue Univ, Dept Chem, Indianapolis, IN 46202 USA

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 402卷 / 4-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/j.cplett.2004.12.045

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：

There are two distinct types of attractive sites for weak bonding of acetylene to a polyyne. Ab initio calculations carried out for these sites for several acetylene-polyyne dimers show that methylation noticeably changes their energetic ordering. This selection of one site over another on the basis of a functional group substitution can be understood, in part, from features of the electrostatic interactions. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：329 / 334

页数：6

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