Premium
Generation of crystal structures of acetic acid and its halogenated analogs
Author(s) -
Payne R. S.,
Roberts R. J.,
Rowe R. C.,
Docherty R.
Publication year - 1998
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19980115)19:1<1::aid-jcc1>3.0.co;2-t
Subject(s) - halogen , acetic acid , molecule , hydrogen bond , chemistry , crystal structure , computational chemistry , crystal structure prediction , halogen bond , crystal (programming language) , halogenation , enthalpy , organic chemistry , thermodynamics , computer science , physics , programming language , alkyl
The approach of Karfunkel and Gdanitz has been used to predict possible crystal structures of acetic acid and three of its monohalogenated analogs starting with the molecular structure alone. The results demonstrate that this approach is capable of finding many, if not all, of the possible packing arrangements of molecules of this size, but that it is not currently capable of correctly ranking these structures in terms of their enthalpy. This deficiency is probably due to inadequacies in the force field used to minimize the structures. The inadequacies relate to the description of acidic hydrogen bonds and halogen–halogen interactions. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1–20, 1998