Properties of the phosphonic-acid molecule and the proton transfer in the phosphonic-acid dimer

被引：31

作者：

Joswig, Jan-Ole ^{[1
]}

Hazebroucq, Sandrine ^{[1
]}

Seifert, Gotthard ^{[1
]}

机构：

[1] Tech Univ Dresden, D-01062 Dresden, Germany

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2007年 / 816卷 / 1-3期

关键词：

phosphonic acid; bond lengths and angles; infrared frequencies; proton affinity; proton-transfer activation energy;

D O I：

10.1016/j.theochem.2007.04.008

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：

Density-functional calculations of the phosphonic-acid molecule have been performed. We are presenting the bonding information and compare different exchange-correlation functionals, that have been used. Moreover, the proton affinity of phosphonic-acid has been computed. Finally, we have investigated the proton transfer in a protonated dimer. The activation energy of this process is strongly depending on the intermolecular distance of the participating phosphonic-acid molecules. (C) 2007 Elsevier B.V. All rights reserved.

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页码：119 / 123

页数：5

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