Electronically excited states of cob(ii)alamin: insights from CASSCF/XMCQDPT2 and TD-DFT calculations-Reference-Cited by-同舟云学术

Electronically excited states of cob(ii)alamin: insights from CASSCF/XMCQDPT2 and TD-DFT calculations

Published:2016 Issue:6 Volume:18 Page:4513-4526
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Garabato Brady D.¹²³⁴,Kumar Neeraj¹²³⁴⁵,Lodowski Piotr⁶⁷⁸⁹¹⁰,Jaworska Maria⁶⁷⁸⁹¹⁰,Kozlowski Pawel M.¹²³⁴¹¹

Affiliation:

1. Department of Chemistry

2. University of Louisville

3. Louisville

4. USA

5. Pacific Northwest National Laboratory

6. Department of Theoretical Chemistry

7. Institute of Chemistry

8. University of Silesia

9. PL-40 006 Katowice

10. Poland

11. Visiting Professor at the Department of Food Sciences

Abstract

The low-lying excited states of cob(ii)alamin were investigated using time-dependent density functional theory (TD-DFT), and multiconfigurational CASSCF/XMCQDPT2 methodology, to help understand their role in B₁₂-mediated reactions.

Funder

Narodowe Centrum Nauki

Politechnika Wroclawska

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP06439B

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