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

Abstract:

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.

• Periodical: Advanced Materials Research (Volume 1089)
• Pages: 113-116
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1089.113
• Online since: January 2015
• Authors: Gao Zhang Gou, Ling Shi, Xian Lan Chen, Bo Zhou, Wei Liu*, Chao Yong Mang
• Keywords: BODIPY Dyes, Density Functional Theory, IR Spectra, Solvation Energy

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