An In Silico Design Tool for Fe(ll) Spin Crossover and Light-Induced Excited Spin State-Trapped Complexes.
The article presents a study that demonstrates how ligand-field molecular mechanics (LFMM) can be utilized to design new spin crossover (SCO) and light-induced excited spin state trapping (LIESST) complexes. The study is conducted through the reevaluation of the new designs with density functional t...
| Publicado en: | Journal of the American Chemical Society Vol. 132; no. 20; pp. 6876 - 6878 |
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| Autores principales: | , , |
| Formato: | Artículo |
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American Chemical Society
5/26/2010
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=51231155&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 51231155 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 5/26/2010 vid: 132 iid: 20 pid: 997 pub: American Chemical Society artinfo: ui: 51231155 10.1021/ja1007323 ppf: 6876 ppct: 2 formats: tig: atl: An In Silico Design Tool for Fe(ll) Spin Crossover and Light-Induced Excited Spin State-Trapped Complexes. aug: au: Deeth, Robert J. Anastasi, Anna E. Wilcockson, Martin J. affil: Inorganic Computational Chemistry Group, Department of Chemistry, University of Warwick, Coventry CV4 7AL, U.K. su: Radiation trapping Density functionals Ligand field theory Complex compounds Molecular structure sug: subj: Radiation trapping Density functionals Ligand field theory Complex compounds Molecular structure ab: The article presents a study that demonstrates how ligand-field molecular mechanics (LFMM) can be utilized to design new spin crossover (SCO) and light-induced excited spin state trapping (LIESST) complexes. The study is conducted through the reevaluation of the new designs with density functional theory (DFT). Results of the study conclude that the search for new SCO and LIESST systems require better theoretical tools. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2010 holdings: @attributes: islocal: N |
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