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.
出处
《化学研究与应用》
CAS
CSCD
北大核心
2004年第1期58-60,共3页
Chemical Research and Application
