Variable temperature IR spectroscopy and quantum chemistry as the tool for diagnostics of metal spin state

Autor:	Sergey A. Katsyuba, L. G. Lavrenova, T.P. Griaznova, O. G. Shakirova
Rok vydání:	2010
Předmět:	Range (particle radiation) Spin states Ligand Band gap Chemistry General Physics and Astronomy Infrared spectroscopy Quantum chemistry Metal Computational chemistry Spin crossover visual_art visual_art.visual_art_medium Physical chemistry Physical and Theoretical Chemistry
Zdroj:	Chemical Physics Letters. 495:50-54
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2010.06.059
Popis:	DFT computations successfully predict structural, energetic and spectral differences between the low- and high-spin forms of the Fe(II) spin crossover complexes with tris(pyrazol-1-yl)methane (HC(Pz) 3 ). The spectral differences in the mid-IR range, where ligand vibrations are active, are caused by changes of the force constants of the [Fe{HC(Pz) 3 } 2 ] 2+ cation. Concomitant geometry changes and interionic interactions play only minor role in the spectral effects, which allows to use the combined quantum-chemical/spectroscopic approach for diagnostics of metal spin state in the complexes. To predict the energy gap between the low- and high-spin forms, the anions must be taken into account.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::989f49de8f2572a5c8a5be61feb48f13 https://doi.org/10.1016/j.cplett.2010.06.059 Zobrazit plný text záznamu Full Text from ScienceDirect