Ab initio and DFT study of aliphatic diamines

被引：13

作者：

Lakard, B ^{[1
]}

Herlem, G ^{[1
]}

Fahys, B ^{[1
]}

机构：

[1] Univ Franche Comte, LCMI, UFR Sci & Tech, F-25030 Besancon, France

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 584卷

关键词：

ab initio calculations; density functional calculations; aliphatic diamines; proton affinity; vibrational spectra data;

D O I：

10.1016/S0166-1280(02)00025-8

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 optimized minimum-energy geometries of different aliphatic diamines and of their protonated forms were determined using ab initio methods and density functionnal calculations. The molecular structures, vibrational frequencies and charge distributions of selected diamines and their protonated forms were also studied. The computed gas phase acidities as measured by the proton affinities of the diamines were obtained. Most methods used were able to predict it well, typically to within 10 kcal mol(-1). (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：15 / 36

页数：22

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