Fluorine substituent effect on the structure, electronic and spectra (vibrational, ¹⁴ N NQR, UV) properties of carbo-borazine

In this research, fluorine substituent influence on the electronic structure, 14 NQR and electronic spectra of carbo-borazine molecule was explored at M062X/6-311G(d,p) level of theory. Energetic stability of possible isomers was examined. QTAIM results illustrated ring critical points (RCP) and the electrostatic potential of RCP reported. The curvature of electron density perpendicular to ring plane at RCP was considered to exploring of aromaticity of these molecules. The ELF map were used to description of chemical bonds (C-H, C-B, C-N, B-F, N-F and B-N) in the studied molecules. Natural transition orbital (NTO) analysis was employed to origin of corresponding transition of λ max value. Fluorine substituent influence on the computed λ max and 14 N NQR parameters values was studied.