title: Mechanism of the S1 excited state internal conversion in vitamin B12.
abstract: To explain the photostability of vitamin B12, internal conversion of the S1 state was investigated using TD-DFT. The active coordinates for radiationless deactivation were determined to be elongated axial bonds, overcoming a 5.0 kcal mol(-1) energy barrier between the relaxed ligand-to-metal charge transfer (S1), and the ground (S0) states.
authors: Department of Theoretical Chemistry, Institute of Chemistry, University of Silesia, Szkolna 9, PL-40 006 Katowice, Poland.
authors: Piotr
authors: P
authors: Lodowski
authors: Maria
authors: M
authors: Jaworska
authors: Tadeusz
authors: T
authors: Andruniów
authors: Brady D
authors: BD
authors: Garabato
authors: Pawel M
authors: PM
authors: Kozlowski
mesh_terms: D018360:Crystallography, X-Ray; D008024:Ligands; D008670:Metals / Q000737:chemistry; D008968:Molecular Conformation; D011789:Quantum Theory; D014805:Vitamin B 12 / Q000737:chemistry*
chemical_list: D008024:Ligands; D008670:Metals; D014805:Vitamin B 12