Al_m(HNNH)_n的B3LYP理论研究  

Studies on Al_m(HNNH)_nby B3LYP

作　　者：刘玉明[1] 马鸿雁[2] 梁晓琴[3] 

机构地区：[1]四川大学化学学院,四川成都610064 [2]成都中医药大学药学院,四川成都610075 [3]四川师范大学化学学院,四川成都610066

出　　处：《化学研究与应用》2004年第1期58-60,共3页Chemical Research and Application

摘　　要：肼配合物易形成环状、笼状以及多聚物等复杂的立体结构，肼配合物中N-N键的断裂，将会释放大量的热，因此是化学气相沉积或热裂解法制备相应立方体氮化物的前驱产物。近几年来出现了许多有关肼化合物理论和实验研究的报道。本文在前文研究基础上，设计了八种铝的肼化合物，用DFT的B3LYP／6．31G^*方法，对Alm(HNNH)n进行了计算。The optimized geometries, vibration frequency,bonding behavior,and natural bond orbital analyses of Al_m(HNNH)_n compounds in gas phase were investigated using density function theory (DFT) at B3LYP/6-31G~ level. According to the results of calculation all N-N bonds are single. The quadrangular compounds is stable for the interaction of amidocyanogen and the ring.And the hexagonal compounds(8) has coplanar bond, whose ring is constituted by π conjugative system. From the vibrational spectra calculation these compounds are stable.

关 键 词：Alm(HNNH)n化合物 B3LYP理论 密度泛函 自然键轨道 肼配合物 成键轨道 振动光谱 

分 类 号：O623.752[理学—有机化学] O614.31[理学—化学]