A Theoretical Survey of the UV–Visible Spectra of Axially and Peripherally Substituted Boron Subphthalocyanines

The UV–visible spectra of a series subphthalocyanines (SubPcs) characterized by three different axial substituents (An) in combination with H, F, NO2, SO2H and SO2CH3 peripheral (Ri) were predicted analyzed means time-dependent DFT calculations, including chloroform as solvent. In this analysis, we paid particular attention to the Q band, which remained almost unchanged regardless nature substituent. For same substituent, changes band also rather small when hydrogens at periphery replaced R1 = R2 SO2H. However, shifting was 10 times larger NO2 due participation substituent π SubPc cloud. most cases, characteristics can be explained considering only transitions involving HOMO-1, HOMO, LUMO + 1 orbitals, where decomposed into two main contributions, leading charge separation. Only for SubPc(A3,F,F,H) would one contributions from deepest orbital involved not lead transfer. latter case, HOMO-2 must taken account. summary, results obtained analysis MO indicate that studied SubPcs are appropriate photochemical devices.