Effect of BN-bonds on tricyclo[6.2.0.02,5]deca-1(8),2(5),3,6,9-pentaene and tricyclo[6.2.0.03,6]deca-1(8),2,4,6,9-pentaene – DFT treatment
Abstract
Perturbation effects of two BN-bonds on certain tricyclo pentaene structures having 10 ring atoms in their π‑skeleton and two cyclobutene rings have been considered. Insertion of BN-bonds in the embedded cyclobutene moieties allows various regioisomers to arise. The structures have been investigated 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.
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