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 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
2012
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1001-604X 1614-7065 |
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| Abstract | 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. |
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| AbstractList | 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. |
| Author | 尚静 张建国 张同来 黄辉胜 张绍文 舒远杰 |
| AuthorAffiliation | State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China School of Sctence, Beijing Institute of Technology, Beijing 100081, China Institute of Chemical Materials, Chinese Academy of Engineering Physics, Mianyang, Sichuan 621900, China |
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| Notes | 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 |
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| Snippet | 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... |
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| SubjectTerms | 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 |
| Title | 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 |
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