DFT Study of Molecular and Electronic Structure of Y, La and Lu Complexes with Porphyrazine and Tetrakis(1,2,5-thiadiazole)porphyrazine

Autor:	Yuriy A. Zhabanov, Igor V. Ryzhov, Ilya A. Kuzmin, Alexey V. Eroshin, Pavel A. Stuzhin
Jazyk:	angličtina
Rok vydání:	2020
Předmět:	porphyrazine 1 2 5-thiadiazole annulated DFT study molecular and electronic structure Organic chemistry QD241-441
Zdroj:	Molecules, Vol 26, Iss 1, p 113 (2020)
Druh dokumentu:	article
ISSN:	1420-3049
DOI:	10.3390/molecules26010113
Popis:	Electronic and geometric structures of Y, La and Lu complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The nature of the bonds between metal atoms and nitrogen atoms has been described using the analysis of the electron density distribution in the frame of Bader’s quantum theory of atoms in molecule (QTAIM). Simulation and interpretation of electronic spectra were performed with use of time-dependent density functional theory (TDDFT) calculations. Description of calculated IR spectra was carried out based on the analysis of the distribution of the potential energy of normal vibrations by natural vibrational coordinates.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/156299e661d94896a9409e4374ce4127 Zobrazit plný text záznamu View record in DOAJ Plný text ve formátu PDF Plný text ve formátu HTML
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