Gas-phase basicities and proton affinities of alkali metal oxides and hydroxides. A theoretical study

被引：18

作者：

Burk, P ^{[1
]}

Sillar, K ^{[1
]}

Koppel, IA ^{[1
]}

机构：

[1] Univ Tartu, Inst Chem Phys, EE-51014 Tartu, Estonia

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 543卷

关键词：

gas-phase basicities; proton affinities; topological charge density;

D O I：

10.1016/S0166-1280(01)00358-X

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：

Coupled cluster and DFT B3LYP calculations have been used to determine the structures, heats of formation, and gas-phase basicities of alkaline metal oxides M2O and hydroxides MOH, where M = Li, Na and K. Structures calculated at CCSD(T,Full)/ 6-31 + + G(2df,2pd), B3LYP/6-311 + G**, and B3LYP/6-311 + G(3df,3pd) levels of theory were in a good agreement with each other and available experimental estimates. Atomic charges and the Bader's topological charge density analysis indicate that the bonding between M and O is ionic in all studied species. Calculated heats of formation were used to discriminate between different experimental values. Proton affinities of 1193, 1319 and 1374 kJ/mol are suggested for Li2O, Na2O, and K2O, respectively. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：223 / 231

页数：9

共 26 条

[1] ATOMS IN MOLECULES [J].