Quantum-chemical studies of dimethylformamide 1: 1 complexes with phosphoric acid

被引：13
|
作者：
Krest'yaninov, M. A. [1 ]
Kiselev, M. G. [1 ]
Safonova, L. P. [1 ]
机构：
[1] Russian Acad Sci, Krestov Inst Solut Chem, Ivanovo 153045, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2012年 / 86卷 / 12期
基金：
俄罗斯基础研究基金会;
关键词：
phosphoric acid; dimethylformamide; stabilization energy; hydrogen bond; proton; N; N-DIMETHYLFORMAMIDE; DENSITY; THERMOCHEMISTRY; LIQUID;
D O I：
10.1134/S0036024412120126
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 structures of two phosphoric acid conformations, dimethylformamide (DMFA), four protonated DMFA forms, and nine DMFA-H3PO4 complexes in which the proton acceptor is a oxygen or nitrogen atom of the DMFA molecule are optimized by DFT/B3LYP using the 6-31++G(d, p) basis set. The structural changes in DMFA that occur upon its protonation are discussed. The stabilization energy and transferred charge values upon the formation of a hydrogen bond are calculated for all of the studied complexes by means of NBO analysis. The potential energy surface is scanned to study the possibility of proton transfer.
引用
收藏
页码：1847 / 1854
页数：8
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