Ab initio molecular and solid state studies of the spin crossover system : [Fe(phen)2(NCS)2]
Idioma
en
Article de revue
Este ítem está publicado en
Zeitschrift fur Naturforschung B. 2010, vol. 65, n° 5, p. 565-570
Verlag der Zeitschrift Fuer Naturforschung
Resumen en inglés
Ab initio computations are reported for both the isolated molecule and the extended solid within the density functional theory to assess the electronic structure and derived physical properties of [Fe(phen)2(NCS)2] inwhich ...Leer más >
Ab initio computations are reported for both the isolated molecule and the extended solid within the density functional theory to assess the electronic structure and derived physical properties of [Fe(phen)2(NCS)2] inwhich FeII is characterized by either one of two spin states, i. e. high spin (HS, t2g4eg2) and low spin (LS, t2g6eg0). For molecular HS and LS configurations, the characteristic IR and Raman spectra have been computed with vibrational frequencies magnitudes and their assignments in relative agreement with the experiment. For the extended solid, the equilibrium total energies reproduce the correct LS ground state. From the calculated equations of state for the two forms, a pressure-induced HS→LS transition is proposed.< Leer menos
Palabras clave en inglés
Spin Crossover
DFT
Inorganic Complexes
Raman
IR
Equation of State
Orígen
Importado de HalCentros de investigación