Research output: Contribution to journal › Article › peer-review
Effect of fluorosubstitution and central metals on the molecular structure and vibrational spectra of metal phthalocyanines. / Klyamer, Darya D.; Basova, Tamara V.; Krasnov, Pavel O. et al.
In: Journal of Molecular Structure, Vol. 1189, 05.08.2019, p. 73-80.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Effect of fluorosubstitution and central metals on the molecular structure and vibrational spectra of metal phthalocyanines
AU - Klyamer, Darya D.
AU - Basova, Tamara V.
AU - Krasnov, Pavel O.
AU - Sukhikh, Aleksandr S.
N1 - Publisher Copyright: © 2019 Elsevier B.V.
PY - 2019/8/5
Y1 - 2019/8/5
N2 - In this work, the effect of fluorosubstitution in metal phthalocyanines (MPc) on their molecular structure and vibrational spectra is studied. For this purpose, the IR- and Raman spectra of unsubstituted (FePc), tetrafluorosubstituted (FePcF 4 ) and hexadecafluorosubstituted iron phthalocyanines as well as isotopic wavenumber shifts upon 15 N substitution in FePc and FePcF 4 were investigated experimentally and theoretically. The calculated geometries of molecules were compared with the experimental crystallographic data obtained by the single crystal structure refinement. The density functional theory (DFT) calculations were used for the analysis of IR- and Raman spectra of these three derivatives. Several groups of vibrations most sensitive to fluorosubstitution have been revealed. Apart from the influence of F-substitution, the effect of different central metal ions (M = Cu, Co, Zn, Fe, Pd, VO, Pb) on the structure and vibrational spectra of MPc, MPcF 4 and MPcF 16 is also discussed.
AB - In this work, the effect of fluorosubstitution in metal phthalocyanines (MPc) on their molecular structure and vibrational spectra is studied. For this purpose, the IR- and Raman spectra of unsubstituted (FePc), tetrafluorosubstituted (FePcF 4 ) and hexadecafluorosubstituted iron phthalocyanines as well as isotopic wavenumber shifts upon 15 N substitution in FePc and FePcF 4 were investigated experimentally and theoretically. The calculated geometries of molecules were compared with the experimental crystallographic data obtained by the single crystal structure refinement. The density functional theory (DFT) calculations were used for the analysis of IR- and Raman spectra of these three derivatives. Several groups of vibrations most sensitive to fluorosubstitution have been revealed. Apart from the influence of F-substitution, the effect of different central metal ions (M = Cu, Co, Zn, Fe, Pd, VO, Pb) on the structure and vibrational spectra of MPc, MPcF 4 and MPcF 16 is also discussed.
KW - DFT calculations
KW - Fluorosubstited phthalocyanine
KW - Isotopic shift
KW - Metal phthalocyanine
KW - Single crystal structure
KW - Vibrational spectra
KW - THIN-FILMS
KW - SUBSTITUTION
KW - CRYSTAL-STRUCTURE
KW - COBALT PHTHALOCYANINE
KW - ZINC PHTHALOCYANINE
KW - ELECTRONIC-STRUCTURES
KW - TRANSISTORS
KW - ORIENTATION
KW - VANADYL PHTHALOCYANINE
KW - POLARIZATION
UR - http://www.scopus.com/inward/record.url?scp=85064516238&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2019.04.032
DO - 10.1016/j.molstruc.2019.04.032
M3 - Article
AN - SCOPUS:85064516238
VL - 1189
SP - 73
EP - 80
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
SN - 0022-2860
ER -
ID: 19629881