摘要
用 MINDO/3和 CNDO/2法对单硝基甲苯和多硝基甲苯的平衡几何构型进行了全优化和 SCF 计算,求得了o,m,p-MNT,2,3-,2,4-,2,5-,2,6-,3,4-,3,5-DNT 和2,3,4-,2,3,5-,2,3,6-,2,4,5-,2,4,6-以及3,4,5-TNT 的“气相”偶极矩。用折射法实测了 MNT 和 DNT 共9种化合物在 CCl_4溶液中的偶极矩。计算值和实测值之间存在良好的线性关系。以甲苯和硝基苯的计算值通过“向量加和”近似地估算了 MNT,DNT 和 TNT的偶极矩,估算值与上述实验值和量子化学计算值之间也线性相关。
MINDO/3 and CNDO/2 calculations have been performed to obtain dipole momentsof O-,m-,p-MNT,2,5-,2,4-,2,5-,2,6-,3,4-,3,5-DNT,2,3,4- 2,3,5-,2,3,6-,2,4,5-2,4,6- and 3,4,5-TNT at their equilibrium geometries.The dipole moments in CC1_4 for thethree isomers of MNT and the six isomers of DNT have been determined with refraction me-thod.A linear relationship between the calculated and experimental values of dipole momentswith linear correlation coefficient 0.996 was found.In addition,estimation of the dipolemoments of the title nitrotoluenes from the dipole moments of toluene and nitrobenzene hasshown to be followed by vector summation rule.
出处
《有机化学》
SCIE
CAS
CSCD
北大核心
1991年第6期595-598,共4页
Chinese Journal of Organic Chemistry
关键词
硝基甲苯
偶极矩
分子轨道
计算
mono-nitro toluene,poly-nitro toluene,dipole moment,MO calculation,refraction method
