Force field calculations in structural chemistry and molecular crystallography of hydrocarbons
作者:
Massimo Simonetta,
期刊:
International Reviews in Physical Chemistry
(Taylor Available online 1985)
卷期:
Volume 4,
issue 1
页码: 39-56
ISSN:0144-235X
年代: 1985
DOI:10.1080/01442358509353353
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Empirical force field calculations (e.f.f.) provide reliable predictions of the geometrical structure of organic molecules, particularly hydrocarbons. When intermolecular interactions are combined with the intramolecular field, the influence of a condensed phase on molecular conformation can be investigated. The method can be applied rather generally to the solution and/or refinement of crystal structures and, more recently, to defining the most probable arrangements of organic molecules chemisorbed on metal surfaces. Finally, a summary is provided of how the e.f.f. technique can be used, if supplemented by calculations of lattice dynamics, in the study of phase transitions in molecular crystals.
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