Ab initio molecular and solid state studies of the FeII spin cross-over system [Fe(btz)2(NCS)2] (btz = 2.2′-bis-4.5-dihydrothiazine)

Lara Kabalan, Samir F. Matar, Mirvat Zakhour, Jean François Létard

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

Ab initio computations within the density functional theory are reported for the spin cross-over complex [Fe(btz)2(NCS)2] (btz = 2.2′-bis-4.5-dihydrothiazine), where 3d6 FeII is characterized by high-spin (HS t2g4, eg 2) and low-spin (LS t2g6, eg 0) states. Results of infrared 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 interactions within the coordination sphere of FeII.

Original languageEnglish
Pages (from-to)154-160
Number of pages7
JournalZeitschrift fur Naturforschung - Section B Journal of Chemical Sciences
Volume63
Issue number2
Publication statusPublished - Feb 2008
Externally publishedYes

Fingerprint

Band structure
Density functional theory
Raman scattering
Crystalline materials
Infrared radiation
Crystals
Molecules

Keywords

  • Density functional theory
  • Spin cross-over (SCO)

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Organic Chemistry

Cite this

Ab initio molecular and solid state studies of the FeII spin cross-over system [Fe(btz)2(NCS)2] (btz = 2.2′-bis-4.5-dihydrothiazine). / Kabalan, Lara; Matar, Samir F.; Zakhour, Mirvat; Létard, Jean François.

In: Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, Vol. 63, No. 2, 02.2008, p. 154-160.

Research output: Contribution to journalArticle

@article{b93fc6254a3847c7b9487947bf33f150,
title = "Ab initio molecular and solid state studies of the FeII spin cross-over system [Fe(btz)2(NCS)2] (btz = 2.2′-bis-4.5-dihydrothiazine)",
abstract = "Ab initio computations within the density functional theory are reported for the spin cross-over complex [Fe(btz)2(NCS)2] (btz = 2.2′-bis-4.5-dihydrothiazine), where 3d6 FeII is characterized by high-spin (HS t2g4, eg 2) and low-spin (LS t2g6, eg 0) states. Results of infrared 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 interactions within the coordination sphere of FeII.",
keywords = "Density functional theory, Spin cross-over (SCO)",
author = "Lara Kabalan and Matar, {Samir F.} and Mirvat Zakhour and L{\'e}tard, {Jean Fran{\cc}ois}",
year = "2008",
month = "2",
language = "English",
volume = "63",
pages = "154--160",
journal = "Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences",
issn = "0932-0776",
publisher = "Verlag der Zeitschrift fur Naturforschung",
number = "2",

}

TY - JOUR

T1 - Ab initio molecular and solid state studies of the FeII spin cross-over system [Fe(btz)2(NCS)2] (btz = 2.2′-bis-4.5-dihydrothiazine)

AU - Kabalan, Lara

AU - Matar, Samir F.

AU - Zakhour, Mirvat

AU - Létard, Jean François

PY - 2008/2

Y1 - 2008/2

N2 - Ab initio computations within the density functional theory are reported for the spin cross-over complex [Fe(btz)2(NCS)2] (btz = 2.2′-bis-4.5-dihydrothiazine), where 3d6 FeII is characterized by high-spin (HS t2g4, eg 2) and low-spin (LS t2g6, eg 0) states. Results of infrared 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 interactions within the coordination sphere of FeII.

AB - Ab initio computations within the density functional theory are reported for the spin cross-over complex [Fe(btz)2(NCS)2] (btz = 2.2′-bis-4.5-dihydrothiazine), where 3d6 FeII is characterized by high-spin (HS t2g4, eg 2) and low-spin (LS t2g6, eg 0) states. Results of infrared 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 interactions within the coordination sphere of FeII.

KW - Density functional theory

KW - Spin cross-over (SCO)

UR - http://www.scopus.com/inward/record.url?scp=39449136004&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=39449136004&partnerID=8YFLogxK

M3 - Article

VL - 63

SP - 154

EP - 160

JO - Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences

JF - Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences

SN - 0932-0776

IS - 2

ER -