Theoretical study of thermal spin transition between the singlet state and the quintet state in the [Fe(2-picolylamine)(3)](2+) spin crossover system

The spin transition between the low-spin singlet state and the high-spin quintet state in the [Fe(2-pic)(3)](2+) (2-pic: 2-picolylamine) complex is studied by using density functional theory (DFT) calculations. After careful comparison of density functionals BLYP, B3LYP, and B3LYP* (which has 15% Ha...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2010-05, Vol.114 (18), p.5862-5869
Hauptverfasser:	Shiota, Yoshihito, Sato, Daisuke, Juhász, Gergely, Yoshizawa, Kazunari
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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