Abstract
By the DFT/B3LYP method with a 6-31G** basis set the frequencies of normal vibrations of porphin and its five derivatives have been calculated. Scaling of the force constants for plane vibrations in independent natural coordinates has been carried out. Symmetry coordinates have been introduced and a force field for plane vibrations of the porphin molecule in independent symmetry coordinates has been obtained. Based on an analysis of special matrices and the potential energy distribution, complete matching of the plane vibration frequencies of porphin and its four isotopomers has been performed.
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Berezin, K.V., Nechaev, V.V. Calculation of Plane Vibration Frequencies of the Porphin Molecule. Journal of Applied Spectroscopy 69, 801–806 (2002). https://doi.org/10.1023/A:1022458115753
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DOI: https://doi.org/10.1023/A:1022458115753