Infrared Spectra of the Free Base of Phthalocyanine and Its Deuterated Derivatives and their Interpretation

The IR spectra of the free base of phthalocyanine and three of its deuterium derivatives were studied experimentally and theoretically. A detailed interpretation of the spectra and their changes during isotopic substitution was undertaken by calculations of the normal vibrations by density functiona...

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Bibliographic Details
Published in:Journal of applied spectroscopy 2022-05, Vol.89 (2), p.209-217
Main Authors: Gladkov, L. L., Sokolov, N. A., Solovyov, K. N.
Format: Article
Language:English
Subjects:
Analytical Chemistry
Atomic/Molecular Structure and Spectra
Bonding strength
Density functional theory
Density functionals
Deuteration
Deuterium
Infrared spectra
Infrared spectroscopy
Phthalocyanins
Physics
Physics and Astronomy
Specific gravity
Substitutes
Vibration
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Summary:The IR spectra of the free base of phthalocyanine and three of its deuterium derivatives were studied experimentally and theoretically. A detailed interpretation of the spectra and their changes during isotopic substitution was undertaken by calculations of the normal vibrations by density functional theory. Vibrations with frequencies sensitive to isotopic substitution at various positions of the molecule were identified. Strong delocalization of the in-plane deformation vibrations of the NH bonds was observed, where the largest change in the frequencies of the vibrations was not greater than 85 cm –1 .
ISSN:0021-9037
1573-8647
DOI:10.1007/s10812-022-01345-1