NDLI: Phenyl substituted Mg porphyrazines: The effect of annulation of a chalcogen-containing heterocycle on the spectral-luminescent properties

Content Provider	Springer Nature Link
Author	Knyukshto, V. N. Volkovich, D. I. Gladkov, L. L. Kuzmitsky, V. A. Ul Haque, A. Popkova, I. A. Stuzhin, P. A. Solovyov, K. N.
Copyright Year	2012
Abstract	We have performed complex experimental and theoretical investigations of the spectral-luminescent properties and electronic structure of new phthalocyanine analogs, Mg octaphenylporphyrazine and its derivatives with an annulated thiadiazole or selenadiazole ring instead of two phenyl groups. Fluorescence characteristics have been determined at 293 and 77 K: emission, excitation, and fluorescence polarization spectra; fluorescence quantum yield φ$_{ F }$, and lifetime τ$_{ F }$. Annulation of a five-membered chalcogen-containing heterocycle leads to splitting of the long-wavelength absorption band Q(0-0) and to the bathochromic shift of its longest wavelength component Q $_{ x }$(0-0), which increase upon passage from S to Se. At the same time, the fluorescence quantum yield φ$_{ F }$ and lifetime τ$_{ F }$ decrease, which is related to the intramolecular heavy-atom effect. The geometric structure of the ground state of the Mg porphyrazine molecules has been determined based on the density functional theory (DFT), and excited electronic states have been calculated with modified parametrization of the INDO/S method, INDO/Sm. Semiquantitatively, the calculated level positions of the lowest Q states and spectral shifts of Mg octaphenylporphyrazine and S-derivative agree with experimental data. For the range of the Soret band, calculated transition energies and their intensity distributions substantially depend on the dihedral angle γ between a phenyl ring and porphyrazine macrocycle. We show that, based on calculations at the angle γ = 60°, bands in the observed absorption spectra can be assigned with an accuracy of ∼2000 cm$^{−1}$.
Starting Page	359
Ending Page	375
Page Count	17
File Format	PDF
ISSN	0030400X
Journal	Optics and Spectroscopy
Volume Number	113
Issue Number	4
e-ISSN	15626911
Language	English
Publisher	SP MAIK Nauka/Interperiodica
Publisher Date	2012-10-25
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Optics, Optoelectronics, Plasmonics and Optical Devices
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics Electronic, Optical and Magnetic Materials

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