Ab initio molecular and solid state studies of the spin crossover system : [Fe(phen)2(NCS)2]
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | LETARD, Jean-François | |
| dc.date.issued | 2010 | |
| dc.identifier.issn | 0932-0776 | |
| dc.description.abstractEn | 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. | |
| dc.language.iso | en | |
| dc.publisher | Verlag der Zeitschrift Fuer Naturforschung | |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/ | |
| dc.subject.en | Spin Crossover | |
| dc.subject.en | DFT | |
| dc.subject.en | Inorganic Complexes | |
| dc.subject.en | Raman | |
| dc.subject.en | IR | |
| dc.subject.en | Equation of State | |
| dc.title.en | Ab initio molecular and solid state studies of the spin crossover system : [Fe(phen)2(NCS)2] | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1515/znb-2010-0505 | |
| dc.subject.hal | Chimie/Chimie de coordination | |
| dc.subject.hal | Chimie/Chimie théorique et/ou physique | |
| bordeaux.journal | Zeitschrift fur Naturforschung B | |
| bordeaux.page | 565-570 | |
| bordeaux.volume | 65 | |
| bordeaux.issue | 5 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00487850 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00487850v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Zeitschrift%20fur%20Naturforschung%20B&rft.date=2010&rft.volume=65&rft.issue=5&rft.spage=565-570&rft.epage=565-570&rft.eissn=0932-0776&rft.issn=0932-0776&rft.au=MATAR,%20Samir%20F.&LETARD,%20Jean-Fran%C3%A7ois&rft.genre=article |
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