A DMRG/CASPT2 Investigation of Metallocorroles: Quantifying Ligand Noninnocence in Archetypal 3d and 4d Element Derivatives
Quan Manh Phung, Yasin Muchammad, Takeshi Yanai, Abhik Ghosh
Abstract
reflect the much greater covalent character of 4d-π interactions relative to analogous interactions involving 3d orbitals. As far as excited-state energetics is concerned, DMRG-CASPT2 calculations provide moderate validation for hybrid density functional theory (B3LYP) for qualitative purposes, but underscore the possibility of large errors (>10 kcal/mol) in interstate energy differences.
Topics & Concepts
Ligand (biochemistry)Element (criminal law)ChemistryComputer sciencePolitical scienceLawReceptorBiochemistryPorphyrin and Phthalocyanine ChemistryMetal-Catalyzed Oxygenation MechanismsSurface Chemistry and Catalysis