Predicting the Enthalpies of Sublimation of Cyclic Urea Derivatives Using a Model of the Molecular Electrostatic Potential

被引：2
|
作者：
Ryzhova, O. N. [1 ]
Dorofeeva, O. V. [1 ]
机构：
[1] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119991, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2019年 / 93卷 / 10期
基金：
俄罗斯基础研究基金会;
关键词：
enthalpy of sublimation; electrostatic potential; urea derivatives; STRUCTURE-ENERGY RELATIONSHIP; NUCLEIC-ACID BASES; VAPOR-PRESSURES; LATTICE ENERGY; AQUEOUS-SOLUTIONS; MOLAR ENTHALPIES; THERMOCHEMISTRY; URACIL; HEATS; 1,3,5-TRIMETHYL;
D O I：
10.1134/S0036024419100248
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：
An equation for estimating the enthalpies of sublimation of cyclic urea derivatives is proposed that considers the correlation between the enthalpy of sublimation, calculated values of the crystal density and molecular surface, and four parameters characterizing the distribution of the electrostatic potential on the surface of a molecule.
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页码：1896 / 1901
页数：6
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