Repository BNTU - Browsing by Author "Filatov, I. V."

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NH-tautomerism and visible absorption spectra of porphyrins with nonsymmetrical substitution: oscillator model and mo calculations

Zenkevich, E. I.; Shulga, A. M.; Filatov, I. V.; Chernook, A. V.; Gurinovich, G. P. (1985)

On the basis or experiments Ihe oscillator model has been established for individual NH tautomers or porphyrins with asymmetrical substitution. CNDO/2 calculations explain the inversion of Q ₓ (O.O) and Q y (O.O) electronic transition intensities in NH tautomers as a consequence of the inversion of LUMO coefficients c₁ and c₂ for fixed x and y molecular oscillators.

2017-05-18