Some isomers of boron-nitrogen doped phenanthrene – DFT treatment
Abstract
Phenanthrene is an even alternant aromatic hydrocarbon. In adjacent positions simultaneously boron and nitrogen doped phenanthrene and some of their derivatives have found some technological applications. In the present study, isomers of phenanthrene perturbed as mentioned above have been considered within the restrictions of density functional theory at the level of B3LYP/6-311++G(d,p) level. All the isomeric structures presently considered 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. Also the NICS (0) data have been obtained for the isomers.
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