CAJ | 학술논문

采用B3LYP／CEP‐31G方法，对CpMo(CO)2(μ-PPh2)Mo(CO)5进行几何结构全优化，从理论水平上探讨双金属磷桥联配合物中 Mo—Mo 键的性质。计算结果表明，双金属磷桥联配合物CpMo(CO)2(μ-PPh2)Mo(CO)5中存在Mo—Mo金属单键，Mo—Mo键的形成主要伴随BD （1）Mo1—Mo2→BD*（1） M o1—M o2电荷转移相互作用。
채용B3LYP／CEP‐31G방법，대CpMo(CO)2(μ-PPh2)Mo(CO)5진행궤하결구전우화，종이론수평상탐토쌍금속린교련배합물중 Mo—Mo 건적성질。계산결과표명，쌍금속린교련배합물CpMo(CO)2(μ-PPh2)Mo(CO)5중존재Mo—Mo금속단건，Mo—Mo건적형성주요반수BD （1）Mo1—Mo2→BD*（1） M o1—M o2전하전이상호작용。
Geometry and property of the complex CpMo(CO)2(μ-PPh2)Mo(CO)5 were investigated theoretically through B3LYP/CEP‐31G, A(3, -1)bond critical point was found between two molybdenum atoms in the complex, which indicated the existence of the Mo—Mo single bond. The formation of the Mo‐Mo bond ac‐companied the dominant charge transfer interactions to BD(1)Mo1 —Mo2 →BD*(1)Mo1 —Mo2.