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测定了 4,4′ 二氰基联苯 ( 1 ) ,4,4′ 二氰基二苯醚 ( 2 ) ,4,4′ 二氰基二苯甲烷( 3) ,4,4′ 二氰基二苯酮 ( 4) ,4,4′ 二氰基二苯砜 ( 5 )的气相HeI紫外光电子能谱 ,借助于Gauss 94采用RHF/6 31G方法对其几何构型作全优化 ,计算分子轨道及能级 ,对其低电离能区的谱带给予指认 ,得到通过空间和通过键作用的相对强弱直接影响分子轨道次序的结论 .将立体效应和电子效应分开讨论 ,得到该系列分子电离能的变化规律 .
4,4’-dicyanobiphenyl (1), 4,4’-dicyanodiphenyl ether (2), 4,4’-dicyanodiphenylmethane (3), 4,4’-dicyano The gas phase HeI ultraviolet photoelectron spectroscopy of benzophenone (4) and 4,4’-dicyanodiphenyl sulfone (5) was fully optimized by means of Gauss 94 using RHF / 6 31G method to calculate the molecular orbital And energy level, the band of low ionization energy is given to identify, through space and through the key role of the relative strength of the molecular orbital directly affect the conclusion of the three-dimensional effects and electronic effects were discussed separately, the series of molecular ionization energy The law of change.