Mechanism of the S1 excited state internal conversion in vitamin B12

Piotr Lodowski; Maria Jaworska; Tadeusz Andruniów; Brady D. Garabato; Pawel M. Kozlowski

doi:10.1039/C4CP02465F

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

Piotr Lodowski,^a Maria Jaworska,^a Tadeusz Andruniów,^b Brady D. Garabato^c and Pawel M. Kozlowski*^c

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* Corresponding authors

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

^b Institute of Physical and Theoretical Chemistry, Department of Chemistry, Wroclaw University of Technology, 50-370 Wroclaw, Poland

^c Department of Chemistry, University of Louisville, Louisville, Kentucky 40292, USA
E-mail: pawel.kozlowski@louisville.edu

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.

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Article information

DOI: https://doi.org/10.1039/C4CP02465F
Article type: Communication
Submitted: 04 Jun 2014
Accepted: 21 Jul 2014
First published: 23 Jul 2014

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Phys. Chem. Chem. Phys., 2014,16, 18675-18679

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Mechanism of the S₁ excited state internal conversion in vitamin B₁₂

P. Lodowski, M. Jaworska, T. Andruniów, B. D. Garabato and P. M. Kozlowski, Phys. Chem. Chem. Phys., 2014, 16, 18675 DOI: 10.1039/C4CP02465F

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