The investigations of acid-base properties of the several small molecules by quantum chemical methods

被引：0

作者：

Masalimov, A. S. ^{[1
]}

Kobelkova, M. N. ^{[1
]}

Rachimzhanova, A. S. ^{[1
]}

Tur, A. A. ^{[1
]}

Pustolaikina, I. A. ^{[1
]}

Nikolskiy, S. N. ^{[1
]}

机构：

[1] Ye A Buketov Karaganda State Univ, Karaganda, Kazakhstan

来源：

BULLETIN OF THE UNIVERSITY OF KARAGANDA-CHEMISTRY | 2016年 / 84期

关键词：

proton transfer; acid-base system; intermolecular hydrogen bond; electron transfer; ionization potentials; electron affinity;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The values of ionization potentials calculated for several hydrides and fluorides were obtained by UHF 3-21, UHF 3-21+G and UHF 3-21++G ab initio methods. Quantum chemical calculations show that protonation reactions of the four-atomic hydrides of nitrogen subgroup elements give cations with tetrahedron geometry. Protonation reaction of molecules of the boron subgroup elements follow form with undefined structure.

引用

页码：27 / 32

页数：6