取代基对氮自由基稳定性影响的ab initio研究  

The Effect of Substituents on the Stabilization of Nitrogen-centered Radical

作　　者：蔡国强[1] 俞庆森[1] 朱龙观[1] 吴念慈[2] 

机构地区：[1]浙江大学化学系,杭州310027 [2]杭州大学化学系,杭州310028

出　　处：《物理化学学报》1995年第6期532-536,共5页Acta Physico-Chimica Sinica

摘　　要：用UHF／4-31G基组，全构型优化，研究了九个氮自由基NHR（R＝CH3，CF3，CCl3，CN，NH2，CHO，OH，COOH，F）的构型和稳定化能ΔE，它们的ΔE分别为25．24，－38．53，－20．59，21．46，19．96，58．82，73．69，31．75，63．85kJ·mol-1，表明，除CF3，CCl3以外，其余七个取代基对氮自由基起稳定化作用．The structures and stabilization of nine nitrogen-centered radicals have been studied with ab initio method at UHF/4-31G level, full optimized. The energies of stabilization of nine radicals NHR (R=CH3, CF3, CCl3, CN, NH2 , CHO, OH, COOH, F) are 25.24, -38.53, -20.59, 21 .46, 19. 96, 58.82, 73.69, 31.75, 63.85kJ·mol-1, respectively, which indicated that except CF3 and CCl3, other seven substituents play a role of stabilization on the nitrogen-centered radical.

关 键 词：氮自由基 ab-initio计算 稳定化能 

分 类 号：O621.13[理学—有机化学]