Assignment of the Vibrations of Unsubstituted BODIPY and Aza-BODIPY

Alexander E. Pogonin,^@ Darya A. Postnikova, Artyom Y. Shagurin, Danila V. Belov, Sergey D. Usoltsev, and Yuriy S. Marfin

Ivanovo State University of Chemistry and Technology, 153000 Ivanovo, Russian Federation

^@Corresponding author E-mail: pogonin@isuct.ru

DOI: 10.6060/mhc213973p
Macroheterocycles 2021 14(3) 240-248

According to quantum chemical calculations generic BODIPY and aza-BODIPY both have planar structure. Assignment of vibrational modes of BODIPY and aza-BODIPY was carried out via potential energy distribution analysis among internal coordinates. Despite obvious similarity of the structure and normal modes of the molecules, there are perceptible differences in simulated IR spectra, which were noted. Analysis of the simulated spectra and the experimental data available in literature allowed us to conclude that most of the bands observed in the IR spectra correspond to separate vibrational transitions. The complicated composition of most of the vibrational modes should be noted. The obtained data will also be useful in studies of substituted BODIPY and aza-BODIPY derivatives since it provides solid foundation for systematic assignment of vibrational bands in these molecules.

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