Hydrometal Complexes with More than One Planar and Quasi-Planar Tetracoordinate Carbon Atom: From Hydrogen-Surrounded Pieces to the Rudiment of Hydrogen-Sealed Nanotubes

摘要

The feasibilities of one- and two-dimensional extensions of previously reported CM_4H_4 (M = Ni and Cu) units, which may result in species with more than one independent planar or quasi-planar tetracoordinated carbon (ptC or qptC) atom, have been studied with ab initio density functional theory calculations, and the results reveal that such extensions are possible. Significantly, some of the located hydrogen-surrounded piecelike genuine minima in general form C_nM_(2n+2)H_(2n+2) (n = 3, 4; M = Ni, Pd, Pt) may be the first examples of hydrometal complexes with three or four ptC and qptC atoms, while hydrogen-sealed minima in general forms C_(5n)M_(5n+5)H_(10) and C_(6n)M_(6n+6)H_(12) (n = 2, M = Ni, Pd) also may be novel examples of nanotubes with a large number of qptC atoms. These species with more than one ptC or qptC show both aesthetic appeal and predictable characteristics from a practical perspective. No new elements or groups are introduced into the system during the extensions. The results can provide some helpful ideas to synthetic chemists in their exploration activities to obtain such interesting neutral substance in macroquantity.