Тип публикации: статья из журнала
Год издания: 2021
Идентификатор DOI: 10.1016/j.jfluchem.2021.109780
Ключевые слова: dft calculation, fluorine substituents, ir spectra, metal phthalocyanines, raman spectra
Аннотация: In this work, the effect of the position of fluorine substituents in tetrafluorosubstituted metal phthalocyanines on their vibrational spectra is studied. For this purpose the assignments of the most intense bands in IR- and Raman spectra of tetrafluorosubstituted metal phthalocyanines with F-substituents in non-peripheral positionПоказать полностьюs MPcF4-np (M = Zn, Co, Cu, Fe, Pd, VO, Pb) were carried out on the basis of the density functional theory (DFT) calculations. The vibrational spectra of MPcF4-np were compared with those of the corresponding derivatives bearing F-substituents in peripheral positions (MPcF4-p). It was shown that similarly to MPcF4-p, the bands in the IR and Raman spectra of MPcF4-np, which are dependent on central metals, are located in the spectral range from 1350 to 1550 cm−1. The effect of the position of fluorine substituents in MPcF4 on the electronic absorption spectra of their solution and films is also discussed. © 2021 Elsevier B.V.
Журнал: Journal of Fluorine Chemistry
Выпуск журнала: Vol. 246
Номера страниц: 109780
ISSN журнала: 00221139
Издатель: Elsevier B.V.