Theoretical characterization of the BN and BP coronenes by IR, Raman, and UV-VIS spectra

Boron-nitrogen coronene (BNC) and boron-phosphorous coronene (BPC), not yet synthesized molecules and of possible interest for material science, are composed of six condensed rings of borazine and boraphosphabenzene molecules, respectively. They are similar to the carbon coronene molecule (CC). Moreover, CC and BNC are isoelectronic and the BPC is formally isoelectronic with respect to other coronenes, if only the valence electrons are considered. In this work, the BNC and BPC were theoretically characterized using IR, Raman, and UV-VIS spectroscopies. The coronenes studied have D(6h) and D(3h) symmetries for carbon and boron compounds, respectively. The calculated vibrational and electronic spectra for the CC are in good agreement with the experimental data, indicating that the calculations for BNC and BPC will be useful to identify these compounds, when synthesized. The main vibrational modes of the CC, BNC, and BPC are correlated. However, the BPC vibrational frequencies are substantially lower than the CC and BNC ones. The electronic ground state studies showed that the BPC has intermediate characteristics between the CC and BNC.