论文部分内容阅读
The self-empirical SCC-EHMO calculation has been carried out for a series of oxo-centered trinuclear metal carboxylate complexes. The results indicated that the four-center d-p ?π bonds, formed by combination of centered oxygen atom 2p2 orbital with metal atom dxz,dyz orbitals in core M3O or M2M1O (simplified as M3O in the following) ,are of importance for this class complexes. In the opinion of isolobal contrast, these bonds would be similar to four-center p-p π bonds in C(CH2)3 and can be used for explaining some characteristics of these complexes, such as stability, planar configuration of M3O core, chemical reactivity and so on .
The self-empirical SCC-EHMO calculation has been carried out for a series of oxo-centered trinuclear metal carboxylate complexes. The results indicated that the four-center dp? Π bonds, formed by combination of centered oxygen atom 2p2 orbital with metal atom dxz , dyz orbitals in core M3O or M2M1O (simplified as M3O in the following), are of importance for this class complexes. In the opinion of isolobal contrast, these bonds would be similar to four-center pp π bonds in C (CH2) 3 and can be used for explaining some characteristics of these complexes, such as stability, planar configuration of M3O core, chemical reactivity and so on.