期刊
CHEMICAL PHYSICS LETTERS
卷 456, 期 1-3, 页码 105-109出版社
ELSEVIER
DOI: 10.1016/j.cplett.2008.02.113
关键词
-
资金
- Engineering and Physical Sciences Research Council [EP/C539109/1] Funding Source: researchfish
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.
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