Impact of spatial topology and nitrogen atoms embedding in π-conjugated chromophores on their UV-VIS and IR spectra

Vener, M.V.; Stolyarov, A.V.

Авторы: Vener Mikhail V., Stolyarov Andrey V.
Журнал: Journal of Quantitative Spectroscopy and Radiative Transfer
Том: 347
Номер: December
Год издания: 2025
Издательство: Pergamon Press Ltd.
Местоположение издательства: United Kingdom
Номер статьи: 109646
DOI: 10.1016/j.jqsrt.2025.109646
Аннотация: A comparative study of -conjugated chromophores of interest in astrochemistry is carried out usingdensity functional theory (DFT) and time-dependent DFT. The point of the study is the simultaneoussystematic evaluation of both UV/Visible and IR spectra by using of the same B3LYP functionaland the same basis set of polarized triple-zeta quality. The main attention is paid to the impact ofspatial topology and the number of substituted nitrogen atoms in the simplest polycyclic aromatichydrocarbons and their N-heteroaromatic analogues with one and two nitrogen atoms, e.g.anthracene – acridine – phenazine and phenanthrene – 7,8-benzoquinoline – 1,10-phenanthroline, onrelative energies and radiative properties of their lowest singlet and triplet ππ∗ and nπ∗ states as wellas wavenumbers and intensities of vibrational transitions in the mid-frequency IR region. Theestimated eigenvalues of the lowest singlet nπ* state in nitrogen-substituted polycyclic aromatichydrocarbons are a valuable contribution to data available in a literature since they are usuallyunobserved if they are located above the lowest singlet ππ* state.
Добавил в систему: Столяров Андрей Владиславович

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Impact of spatial topology and nitrogen atoms embedding in π-conjugated chromophores on their UV-VIS and IR spectraстатья Исследовательская статья

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