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

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ID: 23769
2016
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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 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 TM(2-Me-2BB)L (TM = Sc-Cu) reveal that 2-Me-2BB can be a ligand similar to N-heterocyclic carbene. Therefore, 2-Me-2BB and its derivatives are promising molecules to obtain complexes with ptC. The natural charges on TM atoms in TM(2-Me-2BB)L (TM = Sc-Cu) complexes range from -0.97 to 1.54e, indicating that such complexes with ptC might have potential applications in catalytic chemistry.
Reference Key
zhang2016theoreticalacs Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Zhang, Congjie;Ma, Dongxia;Yang, Shaoni;Liang, Jinxia;
Journal ACS omega
Year 2016
DOI
10.1021/acsomega.6b00170
URL
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