Energy of the highest occupied molecular orbital ( E HOMO ) and energy of the lowest unoccupied molecular orbital ( E LUMO ) of 6 m-anilines and 7 p-phenols were calculated by quantum chemical method MOPAC 6.0-AM1 in Chems 3D software.
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- 采用Chems 3D中量子化學(xué)MOPAC -AM1法計算了 7種間苯胺類(lèi)和 8種對苯酚的分子最高占有軌道能EHOMO、分子最低空軌道能ELUMO.
