16OSTM10: a new open-shell transition metal conformational energy database to challenge contemporary semiempirical and force field methods
Arseniy A. Otlyotov, Andrey D. Moshchenkov, Luigi Cavallo, Yury Minenkov
Abstract
values are 0.53 (PM6 and PM7), 0.75 (GFN1-xTB and GFN2-xTB) and 0.62 (GFN-FF). Accounting for the intramolecular dispersion interactions turned out to be crucial for 4 OSTM complexes bearing bulky substituents in close proximity to each other. The influence of the scalar relativistic effects on the conformational energies is negligible for the considered 3d metal species.
Topics & Concepts
Intramolecular forceDensity functional theoryChemistryComputational chemistryTransition metalLondon dispersion forceOpen shellScalar (mathematics)MetalMoleculeStereochemistryCatalysisMathematicsBiochemistryOrganic chemistryvan der Waals forceGeometryMetal complexes synthesis and propertiesCrystallography and molecular interactionsMagnetism in coordination complexes