| 3-硝基-1，2，4-三唑-5-酮的铜配合物的量子化学研究 | |||||||||||||
| QUANTUM-CHEMICAL STUDY ON COMPLEX ［Cu(NTO)2(H2O)2］·2H2O | |||||||||||||
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| 摘要: 运用EHMO方法对3-硝基-1，2，4-三唑-5-酮(NTO)的铜配合物［Cu(NTO)2(H2O)2］·2H2O的电子结构进行了计算研究。联系前线轨道能级和电荷分布对体系的稳定性和热解机理作了讨论。 | |||||||||||||
| 关键词: 3-硝基-1，2，4-三唑-5-酮(NTO) NTO铜配合物 EHMO方法 稳定性 热解机理 | |||||||||||||
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| Abstract: EHMO method has been employed to study the electronic structure of complex ［Cu(NTO)2(H2O)2］·2H2O. The stability and thermolysis mechanism of the complex are discussed relating the frontier orbital energy levels and charge distribution. | |||||||||||||
| Keywords: 3-nitro-1,2,4-triazol-5-one (NTO) copper complex of NTO EHMO method stability thermolysis mechanism | |||||||||||||
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| 陈兆旭,肖鹤鸣,宋纪蓉,胡荣祖,李福平.3-硝基-1，2，4-三唑-5-酮的铜配合物的量子化学研究[J].无机化学学报,1998,14(1):92-95. | |||||||||||||
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