Theoretical study of the stability of hydrogen-bonded complexes of nitric acid with various bases

被引：21

作者：

Dimitrova, Y ^{[1
]}

机构：

[1] Bulgarian Acad Sci, Inst Organ Chem, BU-1113 Sofia, Bulgaria

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2000年 / 532卷

关键词：

hydrogen-bonded complexes; stabilities; ab initio study;

D O I：

10.1016/S0166-1280(00)00498-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：

The stability of the hydrogen-bonded complexes of nitric acid with various bases: CH4. . .H-ONO2, N-2. . .H-ONO2, OC . . .H-ONO2, CO . . .H-ONO2, NO2. . .H-ONO2, (HNO3)(2) and H3N . . .H-ONO2, has been studied extensively by ab initio calculations at the SCF and MP2 levels with various basis sets: SCF/6-31G(d,p), MP2/6-31G(d,p), SCF/6-31+G(d,p), MP2/6-31+G(d,p), SCF/6-311+G(d,p) and MP2/6-311+G(d,p), and density functional B3LYP/6-31G(d,p) calculations. The dissociation energy has been estimated by employing the basis set superposition error correction, zero-point vibrations and MP2 correlation contribution to the dissociation energy. The studied hydrogen-bonded nitric acid complexes in decreasing order of stability are as follows: H3N-H-ONO2>(HNO3)(2)>NO2. . .H-ONO2>OC . . .H-ONO2>CO . . .H-ONO2>N-2. . .H-ONO2>CH4. . .H-ONO2. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：41 / 49

页数：9

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