DOI: 10.1063/1.474801. Solvation dynamics and electronic structure development of coumarin 120 in methanol: A theoretical modeling study

Solvation dynamics and electronic structure development of coumarin 120 in methanol: A theoretical modeling study

10.1063/1.474801

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Electronic structure evolution of an organic dye coumarin 120 coupled to polar solvation dynamics is examined by combining ab initio electronic structure calculations and molecular dynamics (MD) simulations. Sets of nonorthogonal Hartree–Fock molecular orbitals optimized in vacuo and in dielectric continuum are utilized for a quantum mechanical description of the solute electronic polarization coupled to the solvent fluctuation. The adiabatic MD simulation for methanol solution is performed to evaluate the equilibrium and nonequilibrium dynamics of the (S0–S1) energy gap coordinate and the dipole moments. The absorption and fluorescence spectra are computed via the spectral density functions obtained from the simulation analysis. The results for the quantum polarizable (Q-Pol) model of the solute probe are compared with those for a nonpolarizable fixed-charge (Fix-Z) model. It is shown that the solute electronic polarization notably affects the solvent-induced key quantities such as the reorganization energy, the spectral linewidth, and the Stokes shift (which are mutually related): For example, the computed Stokes shifts are ∼2500 and ∼4000 cm−1 for Fix-Z and Q-Pol, respectively. On the other hand, the solute polarization tends to slightly slow down the methanol solvation, which is not necessarily attributed to reduction of the “solvent force constant” because the effective mass of the coordinate is reduced as well.

Bibliography

Ando, K. (1997). Solvation dynamics and electronic structure development of coumarin 120 in methanol: A theoretical modeling study. The Journal of Chemical Physics, 107(12), 4585â4596.

Authors 1

Koji Ando (first)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:28 a.m.)
Deposited	1 year, 7 months ago (Feb. 6, 2024, 6:24 a.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 4:39 a.m.)
Issued	27 years, 11 months ago (Sept. 22, 1997)
Published	27 years, 11 months ago (Sept. 22, 1997)
Published Print	27 years, 11 months ago (Sept. 22, 1997)

Funders 0

None

BibTeX

@article{Ando_1997, title={Solvation dynamics and electronic structure development of coumarin 120 in methanol: A theoretical modeling study}, volume={107}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.474801}, DOI={10.1063/1.474801}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ando, Koji}, year={1997}, month=sep, pages={4585–4596} }

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  "abstract": "<jats:p>Electronic structure evolution of an organic dye coumarin 120 coupled to polar solvation dynamics is examined by combining ab initio electronic structure calculations and molecular dynamics (MD) simulations. Sets of nonorthogonal Hartree\u2013Fock molecular orbitals optimized in vacuo and in dielectric continuum are utilized for a quantum mechanical description of the solute electronic polarization coupled to the solvent fluctuation. The adiabatic MD simulation for methanol solution is performed to evaluate the equilibrium and nonequilibrium dynamics of the (S0\u2013S1) energy gap coordinate and the dipole moments. The absorption and fluorescence spectra are computed via the spectral density functions obtained from the simulation analysis. The results for the quantum polarizable (Q-Pol) model of the solute probe are compared with those for a nonpolarizable fixed-charge (Fix-Z) model. It is shown that the solute electronic polarization notably affects the solvent-induced key quantities such as the reorganization energy, the spectral linewidth, and the Stokes shift (which are mutually related): For example, the computed Stokes shifts are \u223c2500 and \u223c4000\u2002cm\u22121 for Fix-Z and Q-Pol, respectively. On the other hand, the solute polarization tends to slightly slow down the methanol solvation, which is not necessarily attributed to reduction of the \u201csolvent force constant\u201d because the effective mass of the coordinate is reduced as well.</jats:p>",
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