Theoretical study and AIM analysis of hydrogen bonded clusters of water and hydrazoic acid

被引：1

作者：

Solimannejad, Mohammad ^{[1
]}

Zabardasti, Abedien ^{[2
]}

机构：

[1] Arak Univ, Dept Chem, Quantum Chem Grp, Arak 38156879, Iran

[2] Lorestan Univ, Dept Chem, Flak Ol Aflak 68168, Lorestan, Iran

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2008年 / 861卷 / 1-3期

关键词：

H-bond clusters; cooperative effect; hydrazoic acid;

D O I：

10.1016/j.theochem.2008.03.033

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：

Ab initio and density functional calculations are used to analyze the interaction between a molecule of hydrazoic acid (HN3) with 1, 2, 3, and 4 molecules of water at B3LYP/6-311++G(d,p) and MP2/6-311 ++G(d,p) Computational levels. Cooperative effect (CE) in terms of stabilization energy of clusters are calculated and discussed as well. Atom in molecules (AIM) are used to analysis cooperative effect on topological parameters. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：1 / 6

页数：6

共 13 条

[1] Theoretical study and AIM analysis of hydrogen bonded clusters of water and isocyanic acid
Zabardasti, Abedien
Solimannejad, Mohammad
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2007, 819 (1-3): : 52 - 59
[2] Theoretical study of hydrogen bonded clusters of water and fulminic acid
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JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2007, 810 (1-3): : 73 - 79
[3] THEORETICAL STUDY OF HYDROGEN BONDED CLUSTERS OF WATER AND ISOFULMINIC ACID
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JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2009, 8 (03) : 333 - 345
[4] Theoretical study of hydrogen bonded clusters of ammonia and fulminic acid
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JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2008, 7 (02) : 277 - 286
[5] Theoretical study of hydrogen bonded clusters of water and cyanic acid: Hydrogen bonding in terms of the molecular structure
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POLYHEDRON, 2008, 27 (13) : 2973 - 2977
[6] Theoretical study and atoms in molecule analysis of hydrogen bonded clusters of ammonia and isocyanic acid
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Mohammad Solimannejad
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Structural Chemistry, 2009, 20 : 1087 - 1092
[7] Theoretical study and atoms in molecule analysis of hydrogen bonded clusters of ammonia and isocyanic acid
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Amani, Saeid
Solimannejad, Mohammad
Salehnassaj, Maryam
STRUCTURAL CHEMISTRY, 2009, 20 (06) : 1087 - 1092
[8] A theoretical study of cooperative and anticooperative effects on hydrogen-bonded clusters of water and the cyanuric acid
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MOLECULAR SIMULATION, 2010, 36 (12) : 960 - 968
[9] Theoretical Study of 1,3-Dipolar Cycloaddition of Hydrazoic Acid to Substituted Ynamines
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CHINESE JOURNAL OF CHEMICAL PHYSICS, 2009, 22 (02) : 143 - 148
[10] Storage of hydrogen as HF(H2)n clusters: A theoretical study
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AL-Baiati, Mohammad N.
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INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2025, 105 : 575 - 582

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