用B3P86方法计算离解掉硝基芳香烃类分子中二氧化氮的离解能

用杂化密度泛函B3P86方法配合6-311G**和6-31 G**两个基组计算出离解掉硝基苯,3-胺基-硝基苯,4-胺基-硝基苯,1,3-二硝基苯,1,4-二硝基苯,2-甲基-硝基苯,4-甲基-硝基苯和1,3,5-三硝基苯中的二氧化氮自由基的键离解能,并将计算的键离解能值与实验值进行比较.研究发现,B3P86/6-311G**方法能计算出满意的键离解能.

Density Functional Calculations of Bond Dissociation Energies for Removal of Nitrogen Dioxide Moiety in Some Nitroaromatic Molecules

Bond dissociation energies for removal of the nitrogen dioxide moiety in nitrobenzene and 3-amino-nitrobenze,4-amino-nitrobenze and 1,3-dinitrobenzene and 1,4-dinitrobenzene and 2-methyl-nitrobenzene and 4-methyl-nitrobenzene and 1,3,5-trinitrobenzene nitroaromatic molecules,are calculated using the three hybrid Density Functional Theory(B3P86) methods with 6-311G** and 6-31 G** basis set,respectively.By comparing the computed energies and experimental results,it is find that the B3P86/6-31G** method is able to give the best agreement with experimental values for these nitroaromatic molecules.