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

Physical Chemistry Chemical Physics : PCCP
Brady D GarabatoPawel M Kozlowski

Abstract

The low-lying excited states of cob(ii)alamin were investigated using time-dependent density functional theory (TD-DFT). The performance of TD-DFT calculations was further evaluated using CASSCF/XMCQDPT2, where both four-coordinate and five-coordinate models of cob(ii)alamin were considered. Dependence of electronic structure on the axial base was then investigated using TD-DFT. Consistent with previous benchmarks, the BP86 functional provides a reliable description of the electronically excited states. It was found that the dyz + π → dz(2) character of the D1 state increases with respect to the axial base distance, corresponding to a lowering in energy of anti-bonding dz(2) orbitals, leading to near a degeneracy between the ground, and D1 states in the base-off form.

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Citations

Apr 3, 2016·The Journal of Chemical Physics·Tadeusz AndruniówPawel M Kozlowski
Feb 13, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Pawel M KozlowskiMaria Jaworska
Nov 11, 2017·Physical Chemistry Chemical Physics : PCCP·Piotr LodowskiPawel M Kozlowski
Jul 1, 2016·Physical Chemistry Chemical Physics : PCCP·Brady D GarabatoPawel M Kozlowski
Sep 10, 2019·Physical Chemistry Chemical Physics : PCCP·Arghya Pratim GhoshPawel M Kozlowski
Jun 19, 2018·Inorganic Chemistry·Piotr LodowskiPawel M Kozlowski
Feb 16, 2019·The Journal of Physical Chemistry. B·Abdullah Al MamunPawel M Kozlowski

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