The electronic states and vibronic absorption spectrum of berberine in aqueous solution,International Journal of Quantum Chemistry

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The electronic states and vibronic absorption spectrum of berberine in aqueous solution
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-11-07 , DOI: 10.1002/qua.26537
Lyudmila O. Kostjukova ₁ , Victor V. Kostjukov ₂

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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.

中文翻译：

小ber碱在水溶液中的电子态和振动吸收光谱。

随时间变化的密度泛函理论用于计算水溶液中小ber碱（BER）的振动吸收光谱。与实验光谱的最佳一致性赋予了O3LYP功能。具有远距离校正的功能显示与实验的一致性差。已经获得了在可见光谱区的光吸收过程中参与电子跃迁的BER分子轨道。已经计算出了BER分子的基态和激发态的偶极矩和原子电荷。绘制了BER电子密度和静电势的图。已发现从外部双氧五元杂环到BER发色团中心的大量光诱导电子转移。根据我们的计算，

更新日期：2020-11-07

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