Theoretical Investigation of Promising Molecules for Obtaining Complexes with Planar Tetracoordinate Carbon.

ABSTRACT: We have theoretically investigated the stability, chemical bonding, and coordination ability of the 2-Me-2-borabicyclo[1.1.0]but-1(3)-ene (2-Me-2BB) molecule using density functional theory and ab initio molecular dynamics (AIMD) simulations. Calculated results indicated that 2-Me-2BB is both thermodynamically and kinetically stable. The C=C bonds in 2-Me-2BB contain a π bond and a charge shift (CS) bond, different from those in 1-Me-borirene and cyclopropylene. Moreover, 2-Me-2BB can be a σ donor, leading to the formation of TM(2-Me-2BB)L _n complexes containing planar tetracoordinate carbon (ptC) with transition metals (TM = Sc-Cu), in which the lone electron pair of 2-Me-2BB results from its ionic resonance form. The lengths and Wiberg bond indices of the TM-ptC bond in

SUBMITTER: Zhang C 

PROVIDER: S-EPMC6640768 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature