7 Ab initio molecular and solid state studies of Fe II spin cross - over system [ Fe ( btz ) 2 ( NCS ) 2 ]
نویسندگان
چکیده
Ab initio computations within the density functional theory are reported for the spin cross-over complex, [Fe(btz)2(NCS)2], where 3d 6 FeII is characterized by High Spin (HS t2g, e 2 g) and Low Spin (LS t2g, e 0 g) states. Results of infra red and Raman spectra for the isolated molecule are complemented for the crystalline solid with a full account of the electronic band structure properties: the density of states assessing the crystal field effects and the chemical bonding assigning a specific role to the Fe-N interaction within the coordination sphere of FeII .
منابع مشابه
Ab initioMolecular and Solid-state Studies of the Spin Crossover System [Fe(phen)2(NCS)2]
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] in which FeII is characterized by either one of two spin states, i. e. high spin (HS, t2geg) and low spin (LS, t2geg). For molecular HS and LS configurations, the characteristic IR a...
متن کاملModeling molecular crystals formed by spin-active metal complexes by atom-atom potentials.
We apply the atom-atom potentials to molecular crystals of iron(II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)(2)(NCS)(2) (phen = 1,10-phenanthroline), Fe(btz)(2)(NCS)(2) (btz = 5,5',6,6'-tetrahydro-4H,4'H-2,2'-bi-1,3-thiazine), and Fe(bpz)(2)(bipy) (bpz = dihydrobis(1-pyrazolil)borate, and bipy = 2,2'-bipyridine). Al...
متن کاملModeling molecular crystals formed by spin-active metal complexes by atom–atom potentialsw
We apply the atom–atom potentials to molecular crystals of iron(II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)2(NCS)2 (phen = 1,10-phenanthroline), Fe(btz)2(NCS)2 (btz = 5,5 0,6,60-tetrahydro4H,40H-2,20-bi-1,3-thiazine), and Fe(bpz)2(bipy) (bpz = dihydrobis(1-pyrazolil)borate, and bipy = 2,20-bipyridine). All molecula...
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