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An in silico design tool for Fe(II) spin crossover and light-induced excited spin state-trapped complexes
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Deeth, Robert J., Anastasi, Anna E. and Wilcockson, Martin J.. (2010) An in silico design tool for Fe(II) spin crossover and light-induced excited spin state-trapped complexes. Journal of the American Chemical Society, Vol.132 (No.20). pp. 6876-6877. ISSN 0002-7863
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Official URL: http://dx.doi.org/10.1021/ja1007323
Abstract
The discovery of new coordination complexes that can support spin crossover (SCO) or light-induced excited spin state trapping (LIESST) could be radically improved by better computational tools. While methods such as density functional theory (DFT) are capable of high accuracy, they are too slow for molecular discovery, where millions of individual calculations may be required. In contrast, empirical ligand-field molecular mechanics (LFMM) captures the d-electron effects implicit in DFT and thus can be as accurate, but LFMM is up to 4 orders of magnitude faster. We demonstrate for simple Fe(II) am(m)ines how LFMM can be used to redesign "old" systems to generate novel, potential SCO and LIESST complexes.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QD Chemistry |
| Divisions: | Faculty of Science > Chemistry |
| Library of Congress Subject Headings (LCSH): | Transition metal complexes -- Magnetic properties, Iron, Ligand field theory, Nuclear spin, Photochemistry |
| Journal or Publication Title: | Journal of the American Chemical Society |
| Publisher: | American Chemical Society |
| ISSN: | 0002-7863 |
| Date: | 26 May 2010 |
| Volume: | Vol.132 |
| Number: | No.20 |
| Number of Pages: | 3 |
| Page Range: | pp. 6876-6877 |
| Identification Number: | 10.1021/ja1007323 |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Funder: | Engineering and Physical Sciences Research Council (EPSRC) |
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| URI: | http://wrap.warwick.ac.uk/id/eprint/5817 |
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