NDLI: Effect of bridging aza-substitution on electronic structure and spectral-luminescent properties of isobacteriochlorin NH-isomers

Content Provider	Springer Nature Link
Author	Volkovich, D. I. Kuz’mitskii, V. A. Makarova, E. A. Pershukevich, P. P. Sobchuk, A. N. Solov’ev, K. N. Shushkevich, I. K.
Copyright Year	2007
Abstract	We have investigated the spectral characteristics, quantum yield ϕ$_{F}$, lifetime τ$_{F}$, and polarization of fluorescence of NH-isomers of dibenzobarrelene disubstituted tetraazaisobacteriochlorin at 293 and 77 K. The following information has been obtained from low-temperature measurements: 1) the weak shoulder on the edge of the long-wavelength 0-0 absorption band disappears at 77 K and, therefore, can be assigned to the cis-NH-isomer [the principal component of the tautomeric mixture is the trans-isomer a (b)]; 2) the low value of ϕ$_{F}$ at room temperature is due to temperature-viscosity quenching whereas ϕ$_{F}$ at 77 K is close to 1 and τ$_{F}$ = 5.3 nsec; 3) the energy of the weak electronic transition G → Q$_{2}$ and the interval $$\Delta E_{Q_2 } E_{Q_1 } \approx 2750 cm^{ - 1} $$ have been determined. Quantum-chemical calculations found that replacing the methine bridges by nitrogen stabilizes the non-aromatic trans-isomer a (b) whereas the non-planarity of the macrocycle and the alternation of bond lengths increase for the cis-isomers. The calculated electronic absorption spectra of the a isomer reproduce rather well the experimental data. It is shown that the four-orbital model is applicable for the lower excited states Q$_{1}$ and Q$_{2}$ for all NH-isomers.
Starting Page	440
Ending Page	453
Page Count	14
File Format	PDF
ISSN	00219037
Journal	Journal of Applied Spectroscopy
Volume Number	74
Issue Number	3
e-ISSN	15738647
Language	English
Publisher	Springer US
Publisher Date	2007-01-01
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	unsubstituted and dibenzobarrelene substituted tetraazaisobacteriochlorin NH-isomer spectral-luminescent properties quantum-chemical calculation restricted and unrestricted Hartree-Fock method AM1 and CNDO/S methods Atomic and Molecular Structure and Spectra Analytical Chemistry
Content Type	Text
Resource Type	Article
Subject	Spectroscopy Condensed Matter Physics

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