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...

Full description

Saved in:
Bibliographic Details
Published inJournal of applied spectroscopy Vol. 89; no. 2; pp. 209 - 217
Main Authors Gladkov, L. L., Sokolov, N. A., Solovyov, K. N.
Format Journal Article
LanguageEnglish
Published New York Springer US 01.05.2022
Springer
Springer Nature B.V
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
free phthalocyanine base
normal vibration analysis
IR spectrum
density functional theory
Online AccessGet full text

Cover

More Information
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