Evaluation of weak intermolecular interactions in molecular crystals via experimental and theoretical charge densities
Evaluation of weak intermolecular interactions in molecular crystals via experimental and theoretical charge densities
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通过实验和理论电荷密度评估分子晶体中的弱分子间相互作用
DOI：
10.1080/08893110500245899
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发表时间：
2005
影响因子：
3
通讯作者：
T. N. Guru Row
中科院分区：
文献类型：
--
作者：
P. Munshi;T. N. Guru Row
在过去的十年里，分子晶体中电荷密度分布的分析在高分辨率X射线衍射研究和高水平理论计算中都受到了极大的关注。概述了用分子中原子(AIM)方法推导单电子性质、分子间相互作用的进展(R.F.W.Bader)。《分子中的原子-量子理论》，牛津大学克拉伦登出版社(1990)，R.F.W.贝德。J.Phys.化学，A102,7314(1998))，特别强调电荷密度模型的改进和实验和理论技术的发展，以解释和分析分子间弱相互作用的性质。分析了由香豆素及其衍生物的电荷密度得到的结果的意义，以了解分子间C-H ··· O、C-H ·· π，π ··· π、C-H ··· S和S ··· S接触的性质。根据Koch和Popelier(U.Koch，P.L.A.Popelier)提出的标准，出现了将氢键从范德华相互作用中分离出来的“重叠区域”。J.Phys.化学，99,9747(1995)，P.L.A.Popelier。分子中的原子。介绍，第150-153页，Prentice Hall，UK(2000))，以及3-乙酰香豆素伴生多晶型的能面差异的鉴定。
Analysis of charge density distributions in molecular crystals has received considerable attention in the last decade both from high-resolution X-ray diffraction studies and from high-level theoretical calculations. An overview of the progress made in deriving one-electron properties, intermolecular interactions in terms of the Atoms in Molecule (AIM) approach (R.F.W. Bader. Atoms in Molecules-A Quantum Theory, Clarendon, Oxford (1990), R.F.W. Bader. J. Phys. Chem., A102, 7314 (1998)) is given with special emphasis on improvements in charge density models and development of both experimental and theoretical techniques to interpret and analyse the nature of weak intermolecular interactions. The significance of the derived results from the charge density of coumarin and its derivatives have been analysed to obtain insights into the nature of intermolecular C–H ··· O, C–H ··· π, π ··· π, C–H ··· S, and S ··· S contacts. The appearance of a ‘region of overlap’ to segregate hydrogen bonds from van der Waals interactions based on the criteria proposed by Koch and Popelier (U. Koch, P.L.A. Popelier. J. Phys. Chem., 99, 9747 (1995), P.L.A. Popelier. Atoms in Molecules. An Introduction, pp. 150–153, Prentice Hall, UK (2000)) and the identification of differences in energy surfaces in concomitant polymorphs of 3-acetylcoumarin are described.
DOI：
10.1107/s0108767300011405
发表时间：
2000
期刊：
Acta crystallographica. Section A, Foundations of crystallography
影响因子：
--
作者：
Abramov,YA;Volkov,A;Wu,G;Coppens,P
通讯作者：
Coppens,P