The vibronic absorption spectra and electronic states of acridine yellowin aqueous solution

被引：9

作者：

Kostjukova, Lyudmila O. ^{[1
]}

Leontieva, Svetlana, V ^{[1
]}

Kostjukov, Victor V. ^{[2
]}

机构：

[1] Nakhimov Black Sea Higher Naval Sch, Phys Dept, Dybenko St,1a, UA-299028 Sevastopol, Crimea, Ukraine

[2] Sevastopol State Univ, Phys Dept, Univ Skaya St 33, UA-299053 Sevastopol, Crimea, Ukraine

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2021年 / 326卷

关键词：

TD-DFT; Vibronic coupling; Aqueous solution; Acridine yellow; Absorption spectrum; Electronic transitions; DENSITY-FUNCTIONAL THEORY; ESR TRIPLET SPECTRA; EXCITED-STATES; EXCITATION-ENERGIES; MESOPOROUS TIO2; DYES; FLUORESCENCE; DERIVATIVES; MOLECULES; SODIUM;

D O I：

10.1016/j.molliq.2021.115312

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The time-dependent density functional theory (TD-DFT) was used to obtain vibronic absorption spectra of acridine yellow (AY) dye in an aqueous solution that were in good agreement with the experiment. The protonated and neutral forms of the dye have been investigated. The results of calculations using various functionals and basis sets have been analyzed. The best agreement with experiment was given by the X3LYP/6-31G(d,p) theory level. AY molecular orbitals involved in electronic transitions due light absorption in the visible region of the spectrum have been obtained. The dipole moments and atomic charges of the ground and excited states of the AY molecule have been calculated. Maps of the electrostatic potential and electron densities have been drawn. An insignificant photoinduced electron transfer was found in the central ring of the chromophore of the dye molecule. According to our calculations, the vibronic coupling and the Boltzmann distribution play a significant role in the AY absorption spectra. (C) 2021 Elsevier B.V. All rights reserved.

引用

页数：9