Isotope effects on the vibrational spectra of the Fe(Phen)2 (NCS)2 spin-crossover complex studied by density functional calculations

Comptes Rendus Chimie

Volumn 8, Issue 8 SPEC. ISS., 2005, Pages 1317-1325

  Pälfi, Villo K ^a,b   Guillon, Thomas ^a   Paulsen, Hauke ^c   Molnár, Gábor ^a   Bousseksou, Azzedine ^a  

^a LCC LABORATOIRE DE CHIMIE DE COORDINATION   (France)

^b EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^c UNIVERSITY OF LÜBECK   (Germany)

Author keywords

DFT; Isotope effect; Spin crossover; Vibrational entropy; Vibrational frequencies

Indexed keywords

1,10 PHENANTHROLINE; FERROUS ION; IRON; IRON 57; IRON COMPLEX; ISOTOPE; NITROGEN; NITROGEN 15;

ACCURACY; ANALYTICAL ERROR; ARTICLE; CHEMICAL STRUCTURE; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; ENTROPY; GEOMETRY; MATHEMATICAL COMPUTING; REPRODUCIBILITY; VIBRATION; X RAY DIFFRACTION;

EID: 21044441029     PISSN: 16310748     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.crci.2004.11.032     Document Type: Article

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