A Density Functional Study of the Optical Spectra and Nonlinear Optical Properties of Heteroleptic Tetrapyrrole Sandwich Complexes: The Porphyrinat-Porphyrazinato-Zirconium (IV) Complex as a Case Study

Autor:	Angela Rosa, S. J. A. van Gisbergen, Giampaolo Ricciardi, E. J. Baerends
Přispěvatelé:	Theoretical Chemistry
Jazyk:	angličtina
Rok vydání:	2000
Předmět:	Zirconium chemistry.chemical_compound Nonlinear optical Chemistry chemistry.chemical_element Density functional theory Physical and Theoretical Chemistry Atomic physics Tetrapyrrole Optical spectra Excitation
Zdroj:	Ricciardi, G, Rosa, A, van Gisbergen, S J A & Baerends, E J 2000, ' A Density Functional Study of the Optical Spectra and Nonlinear Optical Properties of Heteroleptic Tetrapyrrole Sandwich Complexes: The Porphyrinat-Porphyrazinato-Zirconium (IV) Complex as a Case Study ', Journal of Physical Chemistry A, vol. 104, pp. 635-643 . https://doi.org/10.1021/jp9929216 Journal of Physical Chemistry A, 104, 635-643. American Chemical Society
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp9929216
Popis:	Time-dependent density functional theory calculations are presented for the excitation energies and oscillator strengths of the title mixed sandwich. They prove to agree very well with the experime...
Databáze:	OpenAIRE
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