Publications by authors named "Augustine Obeng"
How Much Electron Donation Is There In Transition Metal Complexes? A Computational Study.
J Chem Theory Comput
June 2024
Article Synopsis
- The study investigates dative bonding in transition metal complexes, focusing on metal-to-ligand and ligand-to-metal electron donation.
- Several computational methods, including various density functionals and post-Hartree-Fock techniques, are evaluated against the highly accurate CCSD(T) benchmark.
- It finds that while some traditional functionals may overestimate donation strength, hybrid functionals with more exact exchange provide better accuracy, and a double-hybrid functional offers satisfactory corrections for previous approximations.