Perturbation effect of BN-bonds on tetracyclo[8,2,0,02,5,06,9]dodeca-1,3,5,7,9,11-hexaene and some subunits of it – A DFT treatment
Abstract
A tetracyclo compound having 12 carbons (tetracyclo[8,2,0,02,5,06,9]dodeca-1,3,5,7,9,11-hexaene) was subjected to perturbations by inserting 1-3 B-N covalent-bonds into its π-system allowing the arouse of various isomers. Presently, those various BN-bond having structures have been investigated thoroughly within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). The collected data have revealed that the optimized structures of them have exothermic heats of formation and favorable Gibbs free energy of formation values. They are thermally favored and electronically stable at the standard states. Various structural and quantum chemical data have been collected and discussed, including UV-VIS spectra. Some structures are found to be isospectral isomers.
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