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Resonance Raman and FTIR spectra of Mg-porphyrazines

Gorski, A.; Gawinkowski, S.; Starukhin, A.; Gladkov, L.; Chizhova, N.; Mamardashvili, N.; Scheblykin, Ivan LU and Waluk, J. (2014) In Journal of Molecular Structure 1058. p.197-204
Abstract
Resonance Raman spectra (RRS) of Mg-tetraazaporphyrin (1) and Mg-tetraazaoctaphenylporphyrin (2) in solid crystal powder at ambient temperature and different excitation wavelengths were recorded and analyzed. FTIR spectra of 1 and 2 in solid crystal powder were also measured. On the basis of DFT quantum-chemical calculations the frequencies, maximum amplitude changes for internal coordinates, and the symmetry of the normal modes were calculated. The analysis of the experimental data and the results of quantum-chemical calculations allow us to carry out the assignment of modes manifested in the Raman and IR-spectra of 1 and 2 to the calculated set of vibrations. Differences in the orientation of the aryl rings of 2 and their modes... (More)
Resonance Raman spectra (RRS) of Mg-tetraazaporphyrin (1) and Mg-tetraazaoctaphenylporphyrin (2) in solid crystal powder at ambient temperature and different excitation wavelengths were recorded and analyzed. FTIR spectra of 1 and 2 in solid crystal powder were also measured. On the basis of DFT quantum-chemical calculations the frequencies, maximum amplitude changes for internal coordinates, and the symmetry of the normal modes were calculated. The analysis of the experimental data and the results of quantum-chemical calculations allow us to carry out the assignment of modes manifested in the Raman and IR-spectra of 1 and 2 to the calculated set of vibrations. Differences in the orientation of the aryl rings of 2 and their modes manifestation in the spectra were identified and compared to metalloporphyrins with phenyl groups in mesa-positions. An explanation for the spectral changes upon substitution in beta-positions of pyrrolic rings by phenyl units is given, providing further elucidation of the structural features arising upon progressive substitution by phenyl groups for the design of new types of dendrimers. (C) 2013 Elsevier B.V. All rights reserved. (Less)
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organization
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Contribution to journal
publication status
published
subject
keywords
Mg-tetraazaporphyrin, Mg-tetraazaoctaphenylporphyrin, Resonance Raman, spectra, DFT calculations, FTIR spectra, Zn-tetraphenylporphyrin
in
Journal of Molecular Structure
volume
1058
pages
197 - 204
publisher
Elsevier
external identifiers
  • wos:000330258200025
  • scopus:84888234692
ISSN
0022-2860
DOI
10.1016/j.molstruc.2013.10.066
language
English
LU publication?
yes
id
d16e306c-2511-403e-b727-664303a19d06 (old id 4318619)
date added to LUP
2014-02-25 11:10:24
date last changed
2017-01-01 06:16:53
@article{d16e306c-2511-403e-b727-664303a19d06,
  abstract     = {Resonance Raman spectra (RRS) of Mg-tetraazaporphyrin (1) and Mg-tetraazaoctaphenylporphyrin (2) in solid crystal powder at ambient temperature and different excitation wavelengths were recorded and analyzed. FTIR spectra of 1 and 2 in solid crystal powder were also measured. On the basis of DFT quantum-chemical calculations the frequencies, maximum amplitude changes for internal coordinates, and the symmetry of the normal modes were calculated. The analysis of the experimental data and the results of quantum-chemical calculations allow us to carry out the assignment of modes manifested in the Raman and IR-spectra of 1 and 2 to the calculated set of vibrations. Differences in the orientation of the aryl rings of 2 and their modes manifestation in the spectra were identified and compared to metalloporphyrins with phenyl groups in mesa-positions. An explanation for the spectral changes upon substitution in beta-positions of pyrrolic rings by phenyl units is given, providing further elucidation of the structural features arising upon progressive substitution by phenyl groups for the design of new types of dendrimers. (C) 2013 Elsevier B.V. All rights reserved.},
  author       = {Gorski, A. and Gawinkowski, S. and Starukhin, A. and Gladkov, L. and Chizhova, N. and Mamardashvili, N. and Scheblykin, Ivan and Waluk, J.},
  issn         = {0022-2860},
  keyword      = {Mg-tetraazaporphyrin,Mg-tetraazaoctaphenylporphyrin,Resonance Raman,spectra,DFT calculations,FTIR spectra,Zn-tetraphenylporphyrin},
  language     = {eng},
  pages        = {197--204},
  publisher    = {Elsevier},
  series       = {Journal of Molecular Structure},
  title        = {Resonance Raman and FTIR spectra of Mg-porphyrazines},
  url          = {http://dx.doi.org/10.1016/j.molstruc.2013.10.066},
  volume       = {1058},
  year         = {2014},
}