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)
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | KABALAN, Lara | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Laboratoire de Chimie Physique des Matériaux [LCPM] | |
| dc.contributor.author | ZAKHOUR, Mirvat | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | LÉTARD, Jean-François | |
| dc.date.created | 2007-10-12 | |
| dc.date.issued | 2008 | |
| dc.identifier.issn | 0932-0776 | |
| dc.description.abstractEn | 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, eg0) 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. | |
| dc.language.iso | en | |
| dc.publisher | Verlag der Zeitschrift Fuer Naturforschung | |
| dc.subject.en | Density Functional Theory | |
| dc.subject.en | Spin cross-over (SCO) | |
| dc.title.en | 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) | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1515/znb-2008-0207 | |
| dc.subject.hal | Chimie/Chimie de coordination | |
| dc.subject.hal | Chimie/Chimie théorique et/ou physique | |
| dc.identifier.arxiv | 0710.2439 | |
| bordeaux.journal | Zeitschrift fur Naturforschung B | |
| bordeaux.page | 154-160 | |
| bordeaux.volume | 63 | |
| bordeaux.issue | 2 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00185652 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00185652v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Zeitschrift%20fur%20Naturforschung%20B&rft.date=2008&rft.volume=63&rft.issue=2&rft.spage=154-160&rft.epage=154-160&rft.eissn=0932-0776&rft.issn=0932-0776&rft.au=KABALAN,%20Lara&MATAR,%20Samir%20F.&ZAKHOUR,%20Mirvat&L%C3%89TARD,%20Jean-Fran%C3%A7ois&rft.genre=article |
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