ISSN:
0192-8651
Keywords:
crystal structure prediction
;
polymorphism
;
atom-atom potential method
;
force fields
;
crystal structure solution
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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
Additional Material:
13 Ill.
Type of Medium:
Electronic Resource
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