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通过电子密度分布函数的拓扑分析估算(η6-C6H6)2Cr晶体中苯的旋转势垒。

Estimation of the barrier to rotation of benzene in the (eta 6-C6H6)2Cr crystal via topological analysis of the electron density distribution function.

作者信息

Lyssenko Konstantin A, Korlyukov Alexander A, Golovanov Denis G, Ketkov Sergey Yu, Antipin Mikhail Yu

机构信息

A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 119991 Moscow, Russian Federation.

出版信息

J Phys Chem A. 2006 May 25;110(20):6545-51. doi: 10.1021/jp057516v.

DOI:10.1021/jp057516v
PMID:16706413
Abstract

The high-resolution X-ray diffraction analysis of the electron density distribution and plane-wave density functional theory has been applied to estimate the lattice energy and barrier to rotation of a benzene ring in the crystal of (eta(6)-C(6)H(6))(2)Cr. Experimental data made it possible to perform analysis of the metal-(pi-ligand) bond and estimate the nature and energy of weak H...H and H...C intermolecular interactions in the crystal. Summation of the intermolecular H...H and H...C interaction energies makes it possible to reproduce the experimental sublimation enthalpy value with high accuracy.

摘要

利用电子密度分布的高分辨率X射线衍射分析和平面波密度泛函理论来估算(η(6)-C(6)H(6))(2)Cr晶体中苯环的晶格能和旋转势垒。实验数据使得对金属-(π-配体)键进行分析以及估算晶体中弱H...H和H...C分子间相互作用的性质和能量成为可能。分子间H...H和H...C相互作用能的总和使得能够高精度地重现实验升华焓值。

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