Computer-aided design of functional transition metal complexes
Abstract
Despite current efforts (i.e., the Materials Genome Initiative) that have directed the discovery of new materials, as little as 1 pa"rt in 10^50 of chemical space has thus far been explored. The highly tunable electronic structure properties of transition metal complexes that make them attractive for application as functional materials also make the exploration of their~neighborhood~ in chemic"al space daunting. Here, discovery efforts are hampered by the combined challenge of i) the dimensionality (e.g., variable coordinat""ion of metals with ligands) of chemical space and ii) the complexity of structure-property relationships, which necessitates direct" experimental or first-principles characterization. Computer-aided design/discovery efforts for transition metal chemistry should take inspiration from two areas where the data revolutionhas previously enabled dramatic advances: i) therapeutic drug-design (or gen"erally combinatorialorganic chemistry) and ii) condensed matter materials science or catalysis. In both, suitable descriptors of ch"emical space and freely-available open-source software have dramatically accelerated discovery. The challenges for inorganic complex"es, however, are numerous: transition metal chemical space is neither well-defined nor easily enumerable, suitable descriptorsets a""re not well-known, open-source tools for complex generation and discovery have not been widely available, and predictions are highly""-sensitive to model choice (e.g., exchange-correlation functional in density functional theory). In order to discover and design tra""nsition metal complexes, adaptive, open-source tools that generate new complexes, identify principalmolecular descriptors, and enab"le data-driven guided exploration of chemical space are necessary.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Sep 29, 2017
- Source ID
- N000141712956
Entities
People
- Heather J. Kulik
Organizations
- Massachusetts Institute of Technology
- Office of Naval Research
- United States Navy