摘要
采用量子化学从头算方法全优化计算了1,1′二甲基5,5′偶氮四唑(1,1′DM5,5′AT)和2,2′二甲基5,5′偶氮四唑(2,2′DM5,5′AT)的构型,并对其结构特征、分子轨道性质和稳定性进行了分析。计算发现这2个化合物均为平面结构,四唑环具有键长平均化的芳香性特征,满足4n+2规则。计算的四唑环芳香性指标、环上的净电荷和分子的电子相关能均显示1,1′DM5,5′AT具有较好的热稳定性,理论研究得出的结论与实验结果一致。
Equilibrium geometries of 1, 1＇-dimethyl-5,5＇-azotetrazole （1, 1＇-DM-5, 5＇-AT） and 2, 2＇-dimethyl-5, 5＇-azotetrazole （2, 2＇-DM-5, 5＇-AT） were calculated with ab initio calculation of quantum chemistry method, and their structure characteristics, property of molecular orbital and stability were carefully analyzed. It is found that the structures of 1, 1＇-DM-5,5＇-AT and 2, 2＇-DM-5, 5＇-AT are planar, the bond length in tetrazole ring has a tendency of averages on aromatic characteristic, and the tetrazole ring satisfies 4n ＋ 2 rule. Calculated aromaticity index, net charge in the ring and relation energy of electron show that the thermal stability of 1, 1＇-DM-5, 5＇-AT is better than 2, 2＇-DM-5, 5＇-AT. The theoretical analysis conclusion is in accord with the experiment result.
出处
《兵工学报》
EI
CAS
CSCD
北大核心
2005年第4期460-464,共5页
Acta Armamentarii
关键词
物理化学
量子化学
二甲基偶氮四唑
结构特征
芳香性
稳定性
physicochemistry
quantum chemistry
dimethyl azotetrazole
structure characteristic
aromaticity
thermal stability
