An accurate force field model for the strain energy analysis of the covalent organic framework COF-102

被引：55

作者：

Schmid, Rochus ^{[1
]}

Tafipolsky, Maxim ^{[1
]}

机构：

[1] Ruhr Univ Bochum, Lehrstuhl Anorgan Chem Organomet & Mat Chem 2, D-44780 Bochum, Germany

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2008年 / 130卷 / 38期

关键词：

D O I：

10.1021/ja804734g

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

By using an accurate molecular mechanics force field, which was parametrized on the basis of first principles calculations, the network topology of the Covalent Organic Framework COF-102 could correctly be predicted without experimental input. The ctn structure is preferred thermodynamically by 11.2 kcal mol(-1) over the bor topology due to a lower steric strain. The origin for this strain is analyzed in detail.

引用

页码：12600 / +

页数：3

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