[Tc(CO)_3(H_2O)_3]^+及其几个衍生物的结构和成键

THE STRUCTURE AND BONDING OF [Tc(CO)_3(H_2O)_3]^+ AND SOME OF ITS DERIVATIVES

用从头计算分子轨道法 (abinitioMO)计算了 [Tc(CO) 3(H2 O) 3]+及它的几个衍生物的几何结构和成键。结果表明 ,CO的反位影响使处于其反位的H2 O、脂肪胺、R2 S、噻吩与fac Tc(CO) 3+核不能形成稳定的配合物 ,但具有π接受能力的芳香胺与fac Tc(CO)

The structure and bonding of [Tc(CO) 3(H 2O) 3] + and some of its derivatives are calculated by using ab initio MO method.The trans influence of the coordinated CO in these molecules renders the trans coordinated H 2O,R 2S,thiophene,and aliphatic amines unable of being firmly bonded.However,the aromatic amines can form thermodynamically very stable complexes with fac Tc(CO) 3 core.