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- Title
Architector for high-throughput cross-periodic table 3D complex building.
- Authors
Taylor, Michael G.; Burrill, Daniel J.; Janssen, Jan; Batista, Enrique R.; Perez, Danny; Yang, Ping
- Abstract
Rare-earth and actinide complexes are critical for a wealth of clean-energy applications. Three-dimensional (3D) structural generation and prediction for these organometallic systems remains a challenge, limiting opportunities for computational chemical discovery. Here, we introduce Architector, a high-throughput in-silico synthesis code for s-, p-, d-, and f-block mononuclear organometallic complexes capable of capturing nearly the full diversity of the known experimental chemical space. Beyond known chemical space, Architector performs in-silico design of new complexes including any chemically accessible metal-ligand combinations. Architector leverages metal-center symmetry, interatomic force fields, and tight binding methods to build many possible 3D conformers from minimal 2D inputs including metal oxidation and spin state. Over a set of more than 6,000 x-ray diffraction (XRD)-determined complexes spanning the periodic table, we demonstrate quantitative agreement between Architector-predicted and experimentally observed structures. Further, we demonstrate out-of-the box conformer generation and energetic rankings of non-minimum energy conformers produced from Architector, which are critical for exploring potential energy surfaces and training force fields. Overall, Architector represents a transformative step towards cross-periodic table computational design of metal complex chemistry. Rare-earth and actinide complexes are critical for a wealth of clean-energy applications but Three dimensional (3D) structural generation and prediction for these organometallic systems remains challenging. Here, the authors propose a high-throughput in-silico synthesis code for s-, p-, d-, and f-block mononuclear organometallic complexes.
- Subjects
POTENTIAL energy surfaces; METAL-spinning; SURFACE forces; X-ray diffraction; OXIDATION states; SCHIFF bases; CHEMICAL elements; RARE earth metals
- Publication
Nature Communications, 2023, Vol 14, Issue 1, p1
- ISSN
2041-1723
- Publication type
Article
- DOI
10.1038/s41467-023-38169-2