Work

Assignment of the Vibrations of Unsubstituted BODIPY and Aza-BODIPY

Year: 2021

Type: article

Abstract: 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.

Source: Macroheterocycles

DOI: 10.6060/mhc213973p

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

Institution: Ivanovo State University of Chemistry and Technology

Language: English

Topic: Spectroscopy and Quantum Chemical Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: diamond

Funder: Russian Science Foundation

Award: G1076331645