Simulating the proton transfer reaction in the phosphoric acid-N,N-dimethylformamide system by means of the AM1 semiempirical method

被引：11

作者：

Fedorova, I. V. ^{[1
]}

Kiselev, M. G. ^{[1
,2
]}

Safonova, L. P. ^{[1
,2
]}

机构：

[1] Ivanovo State Univ Chem Technol, Ivanovo 153000, Russia

[2] Russian Acad Sci, Inst Solut Chem, Ivanovo 153045, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 85卷 / 11期

基金：

俄罗斯基础研究基金会;

关键词：

proton transfer; phosphoric acid-N; N-dimethylformamide system; AM1 semiempirical method; ACID COMPLEX; GAS-PHASE; PHOSPHATE; H3PO4; N; N-DIMETHYLFORMAMIDE; SPECTRA; NMR;

D O I：

10.1134/S0036024411100049

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：

Using the AM1 semiempirical method, we calculate the energy profile of the proton transfer reaction during the formation of a hydrogen bond between molecules of phosphoric acid (H3PO4) and N,N-dimethylformamide (DMFA) in both gas and liquid phases. The energy barriers of the reaction transition are estimated. The changes in the geometric parameters of hydrogen bonds and the intermolecular interaction energy of H3PO4-DMFA and (H3PO4)(2)-DMFA complexes during the transition from the gas phase into the solution are analyzed.

引用

页码：1917 / 1922

页数：6

共 27 条

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