A first principles prediction of the crystal structure of C6Br2ClFH2

被引：69

作者：

Misquitta, Alston J. ^{[1
,2
]}

Welch, Gareth W. A. ^{[2
]}

Stone, Anthony J. ^{[1
]}

Price, Sarah L. ^{[2
]}

机构：

[1] Univ Chem Lab, Cambridge CB2 1EW, England

[2] UCL, London WC1H 0AJ, England

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 456卷 / 1-3期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/j.cplett.2008.02.113

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：

We have constructed an intermolecular potential for the 1,3-dibromo-2-chloro-5-fluorobenzene molecule from first principles using SAPT(DFT) interaction energy calculations and the Williams-Stone-Misquitta method for obtaining molecular properties in distributed form. This molecule was included in the fourth Blind Test of crystal structure prediction organised by the Cambridge Crystallographic Data Centre. Using our potential, we have predicted the crystal structure of C6Br2ClFH2 and found the lowest energy solution to be in excellent agreement with the experimentally observed crystal when it was subsequently revealed. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：105 / 109

页数：5

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