采用AMPAC方法关于饱和胺的基态和第一电子激发态分子构型理论计算

AMPAC Theoretical Calculations of Ground State and first Excited State of Saturated Amines

采用AMPAC计算机化学软件进行三级饱和胺的基态和第一电子激发态的分子构型计算。得到了饱和胺的氮原子键角度(L)及其键角度和(∑A_(C-N-CH_3)),说明处于第一电子激发态时,胺分子几何构型与基态时相比呈平面化趋势。激发态单胺几乎呈平面状;对于双胺和三胺,一个氮原子键角度呈直线型,其它氮原子键角度几乎没有变化。

Through the AMPAC theoretical calculation of the bond angles（L） and the sums of bond angles of the N - atoms of the saturated amines （ ∑AC-N-CH3）, the molecular geometries of the amines in the ground state and in the first excited state are obtained. planar compared to these in the ground It illustrates that the geometries of the amines in the first excited state are state. The monoamines are almost planar; one bond angle in each diamine and triamine is planar, other bond angles remain.