The comparison of pKa determination between carbonic acid and formic acid and its application to prediction of the hydration numbers

被引：41

作者：

Wang, Xiang-xiang ^{[1
,2
]}

Fu, Hui ^{[1
,2
]}

Du, Dong-mei ^{[1
,2
]}

Zhou, Zheng-yu ^{[1
,2
]}

Zhang, An-guo ^{[1
,2
]}

Su, Chun-fang ^{[1
,2
]}

Ma, Ke-sheng ^{[1
,2
]}

机构：

[1] Qufu Normal Univ, Dept Chem, Shandong 273165, Qufu, Peoples R China

[2] Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 460卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1016/j.cplett.2008.05.074

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：

The pKa for H2CO3 have been calculated using the combination of the extended clusters-continuum model (ECM) with the polarizable continuum solvation model (PCM) and a comparison has been carried on with the pKa prediction of HCOOH. Our results show that the calculated and experimental pKa of HCOOH are in good agreement as two water molecules are added, the best agreement of pKa(1) for H2CO3 is for n = 3 ( the number of water molecules) and the closest agreement of pKa(2) is for n = 4 at B3LYP/6-311++G(d, p) level. On the base of the results, attempts have been made to evaluate the hydration numbers. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：339 / 342

页数：4

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