含平面配位碳的过渡金属烃配合物M_nH_nC密度泛函理论研究

Investigation on Transition-Metal Hydrometal Complexes M_nH_nC with Planar Coordinate Carbon Centers by Density Functional Theory

用密度泛函理论研究了含平面配位碳中心的过渡金属配合物M_nH_nC(n=4,M=Ni,Pd,Pt;n=5,M=Cu,Ag,Au)的结构和稳定性,发现平面四配位碳满足八隅律规则,而平面五配位碳与过渡金属配体形成部分离子键.同时讨论了形成含两个或多个平面四配位碳中心的链状配合物M_(2n+2)H_(2n+2)C_n的可能性.

Planar coordinate carbon-centered transition-metal hydrometal complexes MnHnC （M=Ni, Pd, and Pt for n=4, and M=Cu, Ag, and Au for n=5） were predicted to be stable species by density functional theory. The result showed that the planar tetracoordinate carbon centers in M4H4C systems followed the octet rule while the planar pentacoordinate carbon centers in M5H5C form partially ionic bonds with their transition metal ligands. The possibility to form one-dimensional M2n＋2H2n＋2Cn or multi-dimensional chains containing double or multi planar tetracoordinate carbons was also investigated.