Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 132, Issue 20, Pages 6876-+Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja1007323
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Funding
- EPSRC
- EPSRC [EP/E00945X/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/E00945X/1] Funding Source: researchfish
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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.
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