DOI: 10.1016/j.comptc.2015.11.010
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Abstract: The structures and bonding of the complexes TML2 and TML2 + with planar tetracoordinate carbons (TM = Cu, Ag and Au; L = C3H2BCH3 and C3Me2BCMe3) have been investigated using density functional theory M06 method, in which L are the derivatives of 2-borabicyclo[1.1.0]but-1(3)-ene. The lengths of Au-C and Ag-C bonds in AuL2 and AgL2 are longer than those of in TML2 + , whereas the lengths of Cu-C bonds in TML2 are shorter than those of in TML2 +. The NBO analyses of TML2 and TML2 + reveal that the Cu-C bonds in …

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