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二硝基吡唑并吡唑性能的量子化学研究
引用本文:来蔚鹏,廉鹏,王伯周,罗义芬,葛忠学,张志忠,薛永强.二硝基吡唑并吡唑性能的量子化学研究[J].计算机与应用化学,2007,24(8):1025-1028.
作者姓名:来蔚鹏  廉鹏  王伯周  罗义芬  葛忠学  张志忠  薛永强
作者单位:1. 西安近代化学研究所,陕西,西安,710065
2. 太原理工大学应用化学系,山西,太原,030024
基金项目:火炸药“十一五”预研基金(40406020302)
摘    要:用B3LYP法,在6-31G(d,p)基组水平上计算二硝基吡唑并吡唑(DNPP)的性能,得其稳定的几何构型、分子轨道及键级;在振动分析的基础上求得体系的振动频率、IR谱及不同温度下的热力学性质,并得温度对热力学性能影响的关系式;用Monte-Carlo方法从理论上计算密度,运用Kamlet公式预测爆速。

关 键 词:二硝基吡唑并吡唑  几何构型  分子轨道  键级  IR谱  热力学性质  爆轰性能
文章编号:1001-4160(2007)08-1025-1028
修稿时间:2007-02-06

Study of the properties of 3,6-dinitropyrazolo [ 4,3-c ] pyrazoles by quantum chemistry
Lai Weipeng,Lian Peng,Wang Bozhou,Luo Yifen,Ge Zhongxue,Zhang Zhizhong,Xue Yongqiang.Study of the properties of 3,6-dinitropyrazolo [ 4,3-c ] pyrazoles by quantum chemistry[J].Computers and Applied Chemistry,2007,24(8):1025-1028.
Authors:Lai Weipeng  Lian Peng  Wang Bozhou  Luo Yifen  Ge Zhongxue  Zhang Zhizhong  Xue Yongqiang
Abstract:The properties of 3,6-dinitropyrazolo4,3-c] pyrazoles (DNPP) were calculated by B3LYP method on 6-31G(d,p) basis set.The steady geometric configuration,molecular orbit and bond order were obtained.The vibrational frequencies,the IR spectra and the thermodynamics properties in different temperatures of the system were obtained on the basis of vibrational analysis,the relations of the effects of temperatures on thermodynamics properties were also obtained.The density was calculated theoretically by Monte-Carlo method,and the detonation velocity was predicted by the formula of Kamlet.
Keywords:3  6-dinitropyrazolo[4  3-c] pyrazoles  geometric configuration  molecular orbit  bond order  IR spectra  thermodynamics properties  detonation property
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