Estimation of the Vibrational Contribution to the Entropy Change Associated with the Low- to High-Spin Transition in Fe(phen)2(NCS)2 Complexes:  Results Obtained by IR and Raman Spectroscopy and DFT Calculations

IR and Raman (λex = 785 and 1064 nm) spectra of Fe(phen)2(NCS)2 were recorded at T = 298 and 100 K, and the observed vibrations were assigned by comparison with the results obtained by DFT/BP86 calculations. The latter resulted, in accordance with crystal data, in an equilibrium geometry with C 2 sy...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2002-12, Vol.106 (50), p.12024-12034
Hauptverfasser:	Brehm, G, Reiher, M, Schneider, S
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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