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The electronic states and vibronic absorption spectrum of berberine in aqueous solution
Author(s) -
Kostjukova Lyudmila O.,
Kostjukov Victor V.
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26537
Subject(s) - vibronic coupling , chromophore , density functional theory , chemistry , absorption spectroscopy , excited state , time dependent density functional theory , absorption (acoustics) , dipole , atomic physics , molecular electronic transition , atomic electron transition , molecular orbital , molecular physics , molecule , spectral line , physics , computational chemistry , photochemistry , quantum mechanics , optics , organic chemistry
The time‐dependent density functional theory 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.