The Crystal Packing of Organic Molecules: Challenge and Fascination Below 1000 Da
作者:
Angelo Gavezzotti,
期刊:
Crystallography Reviews
(Taylor Available online 1998)
卷期:
Volume 7,
issue 1
页码: 5-121
ISSN:0889-311X
年代: 1998
DOI:10.1080/08893119808035402
出版商: Taylor & Francis Group
关键词: crystal statistics;interatomic potentials;intermolecular bonding;crystal engineering;molecular dynamics;crystal thermodynamics;crystal structure prediction;crystal nucleation and growth
数据来源: Taylor
摘要:
Studies and insights on the crystal packing of organic molecules are reviewed, beginning with the first investigations of intermolecular effects in the sixties, the early database studies in the seventies, and proceeding to the structure correlation principle and the Kitaigorodski approach to intermolecular analysis. Present-day instrumentation allows a new attitude towards organic small-molecule X-ray crystallography: connections with solid-state thermodynamics and kinetics are envisaged. Recent Cambridge Database studies, new intermolecular “bonds”, optimizations of crystal potentials, and crystal structure generation and prediction software, are critically analyzed, together with crystal engineering which, as it appears now, is a branch of synthetic organic chemistry. The future of theoretical studies of crystals, and more generally of all physical chemistry, is molecular dynamics; its use in simulating and describing solids, liquids and solutions is outlined, with special attention to crystal nucleation and growth. In summary, a broader definition of the crystallographically oriented scientist is sought, and it is argued that crystallography should not be surrendered to macromolecular chemistry without fighting.
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