Theoretical predictive study on N7H7 hydronitrogen compounds

Shuang Mao; Xuemei Pu; Laicai Li; Ning-Bew Wong; Anmin Tian

doi:10.1016/j.theochem.2008.04.005

Theoretical predictive study on N₇H₇ hydronitrogen compounds

Shuang Mao, Xuemei Pu, Laicai Li, Ning-Bew Wong, Anmin Tian

Research output: Journal Publications and Reviews › RGC 22 - Publication in policy or professional journal

4 Citations (Scopus)

Abstract

Geometric structures and energy properties of 25 isomers of N₇H₇ hydronitrogen compounds have been studied at the B3LYP/6-311++G(d,p) level. Atoms in molecules (AIM) and nature bond orbital (NBO) theories are applied to analyze the bond nature and the origin of structure and energy variations. The result indicates that the hyperconjugation from the lone pair of nitrogen to the neighboring N{single bond}N bond plays an important role in the N{single bond}N bond length variation and the relative stability of the 25 isomers can be attributed to the steric and hyperconjugative effects. G3MP2 calculations show that the heats of formation (HOFs) of all the isomers, especially those of the cyclic isomers, are positive and large, suggesting their potential to be energy molecules. Furthermore, the HOFs of the cyclic isomers decrease with increase of the number of substituents. Crown Copyright © 2008.

Original language	English
Pages (from-to)	12-17
Journal	Journal of Molecular Structure: THEOCHEM
Volume	858
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2008.04.005
Publication status	Published - 15 Jun 2008

Research Keywords

Density functional theory
Energy property
Heat of formation
Hydronitrogen compound
Structure variation

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@article{66ff106c62a54e8f9b9c60902aeb629f,

title = "Theoretical predictive study on N7H7 hydronitrogen compounds",

abstract = "Geometric structures and energy properties of 25 isomers of N7H7 hydronitrogen compounds have been studied at the B3LYP/6-311++G(d,p) level. Atoms in molecules (AIM) and nature bond orbital (NBO) theories are applied to analyze the bond nature and the origin of structure and energy variations. The result indicates that the hyperconjugation from the lone pair of nitrogen to the neighboring N{single bond}N bond plays an important role in the N{single bond}N bond length variation and the relative stability of the 25 isomers can be attributed to the steric and hyperconjugative effects. G3MP2 calculations show that the heats of formation (HOFs) of all the isomers, especially those of the cyclic isomers, are positive and large, suggesting their potential to be energy molecules. Furthermore, the HOFs of the cyclic isomers decrease with increase of the number of substituents. Crown Copyright {\textcopyright} 2008.",

keywords = "Density functional theory, Energy property, Heat of formation, Hydronitrogen compound, Structure variation",

author = "Shuang Mao and Xuemei Pu and Laicai Li and Ning-Bew Wong and Anmin Tian",

year = "2008",

month = jun,

day = "15",

doi = "10.1016/j.theochem.2008.04.005",

language = "English",

volume = "858",

pages = "12--17",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

publisher = "Elsevier B.V.",

number = "1-3",

}

TY - JOUR

T1 - Theoretical predictive study on N7H7 hydronitrogen compounds

AU - Mao, Shuang

AU - Pu, Xuemei

AU - Li, Laicai

AU - Wong, Ning-Bew

AU - Tian, Anmin

PY - 2008/6/15

Y1 - 2008/6/15

N2 - Geometric structures and energy properties of 25 isomers of N7H7 hydronitrogen compounds have been studied at the B3LYP/6-311++G(d,p) level. Atoms in molecules (AIM) and nature bond orbital (NBO) theories are applied to analyze the bond nature and the origin of structure and energy variations. The result indicates that the hyperconjugation from the lone pair of nitrogen to the neighboring N{single bond}N bond plays an important role in the N{single bond}N bond length variation and the relative stability of the 25 isomers can be attributed to the steric and hyperconjugative effects. G3MP2 calculations show that the heats of formation (HOFs) of all the isomers, especially those of the cyclic isomers, are positive and large, suggesting their potential to be energy molecules. Furthermore, the HOFs of the cyclic isomers decrease with increase of the number of substituents. Crown Copyright © 2008.

AB - Geometric structures and energy properties of 25 isomers of N7H7 hydronitrogen compounds have been studied at the B3LYP/6-311++G(d,p) level. Atoms in molecules (AIM) and nature bond orbital (NBO) theories are applied to analyze the bond nature and the origin of structure and energy variations. The result indicates that the hyperconjugation from the lone pair of nitrogen to the neighboring N{single bond}N bond plays an important role in the N{single bond}N bond length variation and the relative stability of the 25 isomers can be attributed to the steric and hyperconjugative effects. G3MP2 calculations show that the heats of formation (HOFs) of all the isomers, especially those of the cyclic isomers, are positive and large, suggesting their potential to be energy molecules. Furthermore, the HOFs of the cyclic isomers decrease with increase of the number of substituents. Crown Copyright © 2008.

KW - Density functional theory

KW - Energy property

KW - Heat of formation

KW - Hydronitrogen compound

KW - Structure variation

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U2 - 10.1016/j.theochem.2008.04.005

DO - 10.1016/j.theochem.2008.04.005

M3 - RGC 22 - Publication in policy or professional journal

SN - 0166-1280

VL - 858

SP - 12

EP - 17

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -