Abstract
We present the prediction of the MBPT(2)/DZP structures, CCSD+ T(CCSD)/DZP and CCSD+ T(CCSD)/cc-PVTZ energetics for 1,1-dicyanodiborane, trans-1,2-dicyanodiborane and μ,μ(C,C)-dicyanodiborane as well as for the diisocyano counterparts. The molecules with three-centre-two-electron (3c2e) bonds exhibit higher thermodynamic stability with respect to the H2BCN or H2BNC monomers than the μ,μ-isomers (cyano bridging) which are significantly less stable. Another possible reaction channel comprising the exchange reaction B2H6+ 2HCN-→C2H4B2N2+2H2 exhibits even more enhanced differences between 1,1-, 1,2- and μ,μ(C,C) isomers, respectively, and related isocyano molecules. The effects of electron correlation are analysed for complexation reactions, isomer ordering and for various CN/NC isomerization reactions. Bonding analysis in terms of SCF and MBPT(2) bond orders is presented. Possible candidates for BNC-polymer modeling are also suggested on the basis of these molecular calculations.
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