| Theoretical study on tetrazole and its derivatives (3) MP2 and thermodynamic calculations of amino derivatives of tetrazole |
| |
| 引用本文： | 陈兆旭,肖鹤鸣,高宝华. Theoretical study on tetrazole and its derivatives (3) MP2 and thermodynamic calculations of amino derivatives of tetrazole[J]. 中国化学, 1999, 17(2): 114-124. DOI: 10.1002/cjoc.19990170204 |
| |
| 作者姓名： | 陈兆旭 肖鹤鸣 高宝华 |
| |
| 作者单位： | Department of Chemistry，Nanjing university of Science and Technology，Nanjing，Jiangsu 210094，China，Department of Chemistry，Nanjing university of Science and Technology，Nanjing，Jiangsu 210094，China，Department of Chemistry，Nanjing university of Science and Technology，Nanjing，Jiangsu 210094，China |
| |
| 基金项目： | Project (No. YJ96046) supported by the National Defense Scientific and the Technical Research Foundation of China |
| |
| 摘 要： | Fully optimized geometries and electronic structures of amino derivatives of tetrazole are obtained at MP2/6-31G* level. The tetrazole rings are planar and aromatic for all the amino derivatives of tetrazole. The amino group is not co-planar with the ring and its conformation is mainly determined by the lone pair electronic repulsion between the substituent and the ring. N(4) atom is more negatively charged and is the most probable coordination site. The energy gaps between LUMOs and HOMOs of 2H-aminotetrazoles and C-aminotetrazole neutrals are smaller than those of the corresponding 1H-isomers and N-aminotetrazole neutrals respectively. The IR frequencies, thermodynamic properties and temperature-dependent functions for heat capacities in the form (a bT cT2) in the 300-1000K range are reported.
|
Theoretical study on tetrazole and its derivatives (3) MP2 and thermodynamic calculations of amino derivatives of tetrazole |
| |
| CHEN,Zhao-Xu XIAO,He-Ming GAO,Bao-Hua. Theoretical study on tetrazole and its derivatives (3) MP2 and thermodynamic calculations of amino derivatives of tetrazole[J]. Chinese Journal of Chemistry, 1999, 17(2): 114-124. DOI: 10.1002/cjoc.19990170204 |
| |
| Authors: | CHEN Zhao-Xu XIAO He-Ming GAO Bao-Hua |
| |
| Affiliation: | CHEN,Zhao-Xu XIAO,He-Ming GAO,Bao-HuaDepartment of Chemistry,Nanjing university of Science and Technology,Nanjing,Jiangsu 210094,China |
| |
| Abstract: | Fully optimized geometries and electronic structures of amino derivatives of tetrazole are obtained at MP2/6-31G* level. The tetrazole rings are planar and aromatic for all the amino derivatives of tetrazole. The amino group is not co-planar with the ring and its conformation is mainly determined by the lone pair electronic repulsion between the substituent and the ring. N(4) atom is more negatively charged and is the most probable coordination site. The energy gaps between LUMOs and HOMOs of 2H-aminotetrazoles and C-aminotetrazole neutrals are smaller than those of the corresponding 1H-isomers and N-aminotetrazole neutrals respectively. The IR frequencies, thermodynamic properties and temperature-dependent functions for heat capacities in the form (a bT cT2) in the 300-1000K range are reported. |
| |
| Keywords: | Tetrazole derivatives ab initio methed molecular geometry IR spectra thermodynamic property |
| 本文献已被 CNKI 等数据库收录！ |
