Some isomers of BN-embedded phenanthrene – A DFT treatment
Abstract
Boron–nitrogen heteroarenes possess great promise for practical application in many areas of chemistry, biochemistry and pharmacology, beside materials science, and transition-metal-based catalysis. Presently, various BN-bond having phenanthrenes 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 IR and UV-VIS spectra. Also “nucleus-independent chemical shift” (NICS) data have been presented for each ring.
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