Calculation of heats of sublimation and solid phase heats of formation

被引:45
作者
Politzer, P
Murray, JS
Grice, ME
Desalvo, M
Miller, E
机构
[1] Department of Chemistry, University of New Orleans, New Orleans, LA
关键词
D O I
10.1080/002689797171030
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We show that the heats of sublimation of 34 organic compounds of various types can be represented analytically in terms of the surface areas of the molecules and the positive and negative variances of their surface electrostatic potentials. These properties are computed at the ab initio HF/STO-SG*//KF/STO-3G* level. The relationship between the calculated and experimental values for our data base has a correlation coefficient of 0.95 and standard deviation of 2.5 kcal mol(-1). Heats of sublimation obtained by this approach are combined with gas phase heats of formation computed by a density functional procedure (developed earlier) to yield solid phase heats of formation. The latter, for five test compounds, have an average error of 2.8 kcal mol(-1).
引用
收藏
页码:923 / 928
页数:6
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