Benzenethiols:: pka values measured in solutions against quantum chemically computed gaseous-phase proton affinities

被引：9

作者：

Pankratov, AN ^{[1
]}

Shalabay, AV ^{[1
]}

机构：

[1] NG Chernyshevskii Saratov State Univ, Dept Chem, Saratov 410026, Russia

来源：

PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS | 2003年 / 178卷 / 05期

关键词：

benzenethiols; pK(a); proton affinity; quantum chemical evaluation; quantitative structure-property relationships;

D O I：

10.1080/10426500307847

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

By the PM3 method, standard entropies, heats, and free energies of formation have been computed for 27 benzenethiols and anions formed at their heterolytic dissociation. The enthalpies and free energies of proton affinity (PA) for the benzenethiolate anions have been calculated. It has been found that the benzenethiols' pK(a) quantities measured by different authors in water-acetone, water-ethanol, and methanol media correlate linearly with the PA values. The dependences established allow one to a priori predict the protolytic properties of the benzenethiol series compounds.

引用

页码：1007 / 1019

页数：13