Contributions of conformations, vibronic coupling, and hydration to photoexcitation of coumarin 334 in aqueous solution

被引:2
作者
Savenko, Evgeniy S. [1 ]
Kostjukov, Victor V. [1 ]
机构
[1] Sevastopol State Univ, Phys Dept, Univ Skaya St 33, UA-299053 Sevastopol, Crimea, Ukraine
基金
英国科研创新办公室;
关键词
TD-DFT; DFT; Coumarin; 334; Vibronic transitions; Absorption spectrum; Hydration; DENSITY-FUNCTIONAL THEORY; EXCITED-STATE; LASER-DYES; FLUORESCENCE; ABSORPTION; SOLVENT; SOLVATION; COMPLEXES; EMISSION; ACCURATE;
D O I
10.1007/s11696-022-02357-z
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Vibronic coupling and hydrogen bonding with solvent were taken into account when analyzing the absorption of coumarin C334 in water. Both syn and anti dye conformations were considered. It turned out that the B3LYP functional in conjunction with the IEFPCM solvent description and the 6-31 + + G(d,p) basis set provides a good prediction of the experimental spectrum. A single molecule (purely implicit solvent specification) was used as a reference for the analysis of its hydrate complexes (combined solvent specification). Upon excitation of both conformations of the dye, the rotation of the acetyl group does not occur. The conformations are separated from each other by a potential barrier with a height of about 12 kT. The addition of the second bound water molecules weakens the first H-bond. HOMOs covers water molecules bound to the nitrogen atom of the dye only. Upon excitation, the main shift of the electron density occurs from C10 to C4 neighboring atom. Thus, large-scale ICT not occur. The absolute value of the dipole moment upon excitation increases approximately 1.4 horizontal ellipsis 1.5 times (more for syn conformation).
引用
收藏
页码:6567 / 6578
页数:12
相关论文
共 62 条
  • [1] Al Tememee NAA., 2016, IRA J PHYS, V14, P61, DOI [10.30723/ijp.v14i31.172, DOI 10.30723/IJP.V14I31.172]
  • [2] Optical characterization of Coumarin 334 hybrid with silver nanoparticles in imidazolium-based ionic liquid
    AL-Aqmar, Dalal M.
    El Gohary, Zenat H.
    Othman, Hosam A.
    Abou Kana, Maram T. H.
    [J]. DYES AND PIGMENTS, 2019, 165 : 361 - 371
  • [3] Unspecified verticality of Franck-Condon transitions, absorption and emission spectra of cyanine dyes, and a classically inspired approximation
    Alia, Joseph D.
    Flack, Joseph A.
    [J]. RSC ADVANCES, 2020, 10 (70) : 43153 - 43167
  • [4] [Anonymous], PUBCHEMNCBINLMNIHGOV
  • [5] [Anonymous], CHEMSPIDER COM CHEM
  • [6] Arici E, 2000, MACROMOL CHEM PHYS, V201, P2083, DOI 10.1002/1521-3935(20001001)201:15<2083::AID-MACP2083>3.0.CO
  • [7] 2-V
  • [8] Arici E, 2000, MACROMOL CHEM PHYSIC, V201, P1679, DOI 10.1002/1521-3935(20000901)201:14<1679::AID-MACP1679>3.0.CO
  • [9] 2-C
  • [10] General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects
    Baiardi, Alberto
    Bloino, Julien
    Barone, Vincenzo
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (09) : 4097 - 4115