Theoretical Study of Energetic Complexes （Ⅲ）： Bis-（5-nitro-2Htetrazolato-N2）tetraammine Cobalt（Ⅲ） Perchlorate （BNCP） and Its Transition Metal （Ni/Fe/Cu/Zn） Perchlorate Analogues

The geometric conformation and electronic structure of bis-（5-nitro-2H-tetrazolato-N2）tetraammine cobalt（Ⅲ） perchlorate and its Ni/Fe/Cu/Zn analogues are studied under the TPSS （Tao-Perdew-Staroverov-Scuseria） levels of density functional theory in order to throw light on the relationship between th...

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Published in中国化学：英文版 Vol. 30; no. 7; pp. 1624 - 1630
Main Author 尚静 张建国 张同来 黄辉胜 张绍文 舒远杰
Format Journal Article
LanguageEnglish
Published 2012
Subjects
BNCP
密度泛函理论
硝基
类似物
过渡金属
配合物
铜离子
高氯酸盐
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ISSN1001-604X
1614-7065

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Summary:The geometric conformation and electronic structure of bis-（5-nitro-2H-tetrazolato-N2）tetraammine cobalt（Ⅲ） perchlorate and its Ni/Fe/Cu/Zn analogues are studied under the TPSS （Tao-Perdew-Staroverov-Scuseria） levels of density functional theory in order to throw light on the relationship between their energy gaps and impact sensitivity While the perchlorate ions are coordinated with the copper cation, which is different from the other four compounds NBO （Natural bond orbital） analyses indicated that the metal-ligand interaction in the Co complex is covalent, while the others are ionic. The analysis of the electrostatic potential demonstrated that the O atoms from the nitro-tetrazole ring and perchlorate were primarily negative, while the other atoms were positive. The study was also conducted to gain a better understanding of the correlation of the energy gap and impact sensitivity.
Bibliography:31-1547/O6
The geometric conformation and electronic structure of bis-（5-nitro-2H-tetrazolato-N2）tetraammine cobalt（Ⅲ） perchlorate and its Ni/Fe/Cu/Zn analogues are studied under the TPSS （Tao-Perdew-Staroverov-Scuseria） levels of density functional theory in order to throw light on the relationship between their energy gaps and impact sensitivity While the perchlorate ions are coordinated with the copper cation, which is different from the other four compounds NBO （Natural bond orbital） analyses indicated that the metal-ligand interaction in the Co complex is covalent, while the others are ionic. The analysis of the electrostatic potential demonstrated that the O atoms from the nitro-tetrazole ring and perchlorate were primarily negative, while the other atoms were positive. The study was also conducted to gain a better understanding of the correlation of the energy gap and impact sensitivity.
density functional calculations, bis-（5-nitro-2H-tetrazolato-N2）tetraammine cobalt（Ⅲ） perchlorate（BNCP）, electronic stmctyre, impact sensitivity, natural bond order analyses
ISSN:1001-604X
1614-7065