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The significant structure theory applied to halobenzenes

 

作者: S.W. L. Wu,   A.K. Macknight,   W.J. Stearns,   M.E. Zandler,   H. Eyring,  

 

期刊: Physics and Chemistry of Liquids  (Taylor Available online 1972)
卷期: Volume 3, issue 4  

页码: 181-190

 

ISSN:0031-9104

 

年代: 1972

 

DOI:10.1080/00319107208084098

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

Just as molecular structure, as revealed by X-ray diffraction, can be interpreted in terms of intuitive models, so liquid structure can be interpreted in terms of a model which leads to a partition function giving the Helmholtz free energy in terms of volume, temperature, and composition. From this explicit expression for the Helmholtz free energy all thermodynamic properties are calculable and can be compared with experiment. Absolute Rate Theory permits the prediction of transport properties from this same model, providing still further insight into liquid structure. Here, Significant Liquid Structure Theory has been applied to twelve substituted benzenes and the results compared with experiment. A single equation is derived for the twelve substances differing in ten of the cases only in three parameters having to do with the solid-like part of the liquid. For simple liquids these properties are those of the solid at the melting point. These properties are the energy of sublimation, molar volume of the solid, and the Einstein characteristic temperature, . Hindered rotation is explained in terms of a barrier to rotation of one tenth the energy of sublimation

 

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