Molecular Geometries and Theoretical Vibrational Absorption Spcetra of meso-Phenyl and 3,5-Diaryl Substituted BODIPY Dyes

The molecular structures and infrared of four meso-phenyl and 3,5-diaryl substituted BODIPY dyes, A to D, were investigated theoretically using the gradient-corrected density functional theory B3LYP method under 6-31+G* level. The vibrational and transition modes of spectra were explored in terms of their microscopic origin. According to structure analysis, the intersection angles of BODIPY core with meso-phenyl were estimated 59-61o and the angles of BODIPY ring with 3,5-diaryl groups were evaluated 38-62o. The solvation energies of four BODIPYs are −26.26, −30.39, −34.1, −27.58 KJ/mol, respectively.