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The electronic states and vibronic absorption spectrum of berberine in aqueous solution
  • Lyudmila Kostjukova,
  • Victor Kostjukov
Lyudmila Kostjukova
Nakhimov Black Sea Higher Naval School
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Victor Kostjukov
Sevastopol State University
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Abstract

The time-dependent density functional theory (TD-DFT) was used to calculate the vibronic absorption spectrum of berberine (BER) in an aqueous solution. The best agreement with the experimental spectrum gives the O3LYP functional. Functionals with long-range correction showed poor agreement with experiment. The molecular orbitals of BER involved in the electronic transition during light absorption in the visible spectral region have been obtained. The dipole moments and atomic charges of the ground and excited states of the BER molecule have been calculated. Maps of BER electron density and electrostatic potential have been drawn. A significant photoinduced electron transfer from the outer di-oxygen five-membered heterocycle to the center of the BER chromophore has been found. According to our calculations, vibronic coupling and Boltzmann distribution play a significant role in the absorption spectrum of BER.

Peer review status:ACCEPTED

02 Sep 2020Submitted to International Journal of Quantum Chemistry
03 Sep 2020Submission Checks Completed
03 Sep 2020Assigned to Editor
04 Sep 2020Reviewer(s) Assigned
04 Sep 2020Review(s) Completed, Editorial Evaluation Pending
15 Sep 2020Editorial Decision: Revise Major
17 Sep 20201st Revision Received
18 Sep 2020Assigned to Editor
18 Sep 2020Submission Checks Completed
01 Oct 2020Reviewer(s) Assigned
08 Oct 2020Review(s) Completed, Editorial Evaluation Pending
14 Oct 2020Editorial Decision: Revise Major
21 Oct 20202nd Revision Received
23 Oct 2020Submission Checks Completed
23 Oct 2020Assigned to Editor
23 Oct 2020Reviewer(s) Assigned
23 Oct 2020Review(s) Completed, Editorial Evaluation Pending
23 Oct 2020Editorial Decision: Accept