X-Ray structures, Mössbauer hyperfine parameters, and molecular orbital descriptions of the phthalocyaninato iron(II) azole complexes

Autor:	Victor Y. Chernii, Dustin E. Nevonen, Johan van Lierop, David E. Herbert, Laura S. Ferch, Victor N. Nemykin
Rok vydání:	2020
Předmět:	chemistry.chemical_classification Crystallography chemistry.chemical_compound Chemistry Imidazole Azole Density functional theory Molecular orbital General Chemistry Pyrazole Isoxazole Thiazole Hyperfine structure
Zdroj:	Journal of Porphyrins and Phthalocyanines. 24:894-903
ISSN:	1099-1409 1088-4246
Popis:	The electronic structures of a set of PcFe(azole)2 complexes (azole = imidazole, [Formula: see text]-methylimidazole, pyrazole, isoxazole, thiazole, 1,2,4-triazole, 3-amino-1,2,4,-triazole, and 5-amino-1,2,3,4-tetrazole) were examined by Mössbauer spectroscopy and Density Functional Theory (DFT) calculations. In addition, the geometric distortions in these compounds were elucidated by X-ray crystallography for imidazole, pyrazole, and thiazole-containing compounds. Predicted by DFT calculations, Mössbauer hyperfine parameters for all compounds are in reasonable agreement with experimental results, and the influence of the [Formula: see text]-donor and [Formula: see text]-acceptor properties of the axial azoles on the electronic structure of the PcFe(azole)2 complexes is demonstrated by comparison with the reference PcFePy2 compound.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1cab25478dadf06f40f63d3c519a3aee https://doi.org/10.1142/s1088424619502043 Zobrazit plný text záznamu