Mechanism of the S1 excited state internal conversion in vitamin B12.

Phys Chem Chem Phys

Department of Theoretical Chemistry, Institute of Chemistry, University of Silesia, Szkolna 9, PL-40 006 Katowice, Poland.

Published: September 2014

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.

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http://dx.doi.org/10.1039/c4cp02465fDOI Listing

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