NHCH=CHR自由基结构和稳定性ab initio研究

Ab initio Study on the Structures and Stabilization of NHCH=CHR(R=H、BH_2、CN、F、OH、NH_2) Radical

用UHF／4－31G基组，全构型优化，研究了NHCH＝CHR（R＝H、BH2、CN、F、OH、NH2）6个氮自由基的构型和稳定化能△E。以NHCH＝CH2自由基为参考，它们的△E分别为0．00、－34．92、－8．35、－0．93、33．05、50．85kJ·mol-1，说明供电子基团OH和NH2对氮自由基起稳定化作用，吸电子基团CN和BH2起去稳定化作用，而F对氮自由基的稳定性影响不大．

The structures and stabilization of six nitrogen-centered radicalsNHCH=CHR(R=H 、 BH2、CN、 F、 OH、 NH2) have been studied with ab initiomethod at UHF/4-31G level, full optimized.The energies of stabilization of six radicalsNHCH=CHR(R=H、 BH2、 CN、 F、 OH、 NH2) are 0.00、-34.92、-8.35、-0.93、33.05、50.85kJmol-1) respectiyely, which indicated that the substituents OH and NH2play a role of stabilization on the nitrogen-centered radical and BH2 、CN play a role ofde- stabilization.