烷基氮氧自由基推拉效应的ab initio研究——I.烷基氮氧自由基的ESR波谱

ab initio study on the captodative effect of alkyl nitroxidesI.Electron paramagnetic resonance spectra of alkys nitroxides

研究了烷基氮氧自由基的 ESR波谱。结果表明 :室温条件下 H2 NO· ,CH3NHO· ,(CH3) 2 NO·和 (C2 H5) 2 NO·自由基均能产生 5条、7条、2 1条和 1 3条偶合分裂峰 ,相应的 H原子和 N原子与自由基单电子之间的偶合分裂常数分别为 :αH=1 1 .9,αN=1 1 .9(CH3OH中 ) ;αH=1 3.8,αN=1 3.8(CH3OH中 ) ;αH=1 2 .3,αN=1 5.2 (CCl4 中 ) ;αH=1 0 .3,αN=1 5.2 (CCl4 中 ) ;同时 ,讨论了 (C2 H5) 2

The electron paramagntic resonace spectra and its imitate spectra of alkyl nitroxides were studied at room temperature.The results show that the radical of H 2NO·,CH 3NHO·,(CH 3) 2NO· and (C 2H 5) 2NO· can produce 5 lines, 7 lines ,21 lines and 13 lines and hyperfine coupling fission constants are α H=11 9, α N=11 9(in CH 3OH); α H=13 8, α N=13 8(in CH 3OH); α H=12 3, α N=15 2(in CCl 4); α H=10 3, α N=15 2(in CCl 4) respectively.Meanwhile,the hyperfine coupling fission constants of (C 2H 5) 2NO· in various solvent are discussed.