Structure and stability of hydrogen fluoride complexes with N,N-dimethylformamide

被引：4

作者：

Tarakanova, EG ^{[1
]}

Yukhnevich, GV ^{[1
]}

机构：

[1] Russian Acad Sci, NS Kurnakov Inst Gen & Inorgan Chem, Moscow, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2005年 / 46卷 / 01期

基金：

俄罗斯基础研究基金会;

关键词：

hydrogen fluoride; N; N-dimethylformamide; DMF solutions of HF; structure of heterocomplexes; hydrogen bond; proton transfer;

D O I：

10.1007/s10947-006-0004-6

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The structure, stability, and paths of formation of 11 (DMF)(m)(DMF)(n) heterocomplexes (m = 1-4, n = 1, 2) were studied in terms of the B3LYP/6-31 ++G(d, p) density functional calculation. The results of this calculation suggest that: a) addition of hydrogen fluoride molecules to the (HF)(m)DMF cyclic fragment is the basic tendency in complex formation in the HF-DMF system; b) data about the structure and properties of stable molecular forms that prevail in N,N-dimethylformamide Solutions of hydrogen fluoride can be obtained by quantum chemical calculations for (HF)(m)DMF complexes (m = 5-10).

引用

页码：23 / 27

页数：5

共 50 条

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