Non-uniform continuum model for solvated species based on Frozen-Density Embedding Theory: The study case of solvatochromism of coumarin 153

Shedge, Sapana V., Zhou, Xiuwen and Wesolowski, Tomasz A. (2014) Non-uniform continuum model for solvated species based on Frozen-Density Embedding Theory: The study case of solvatochromism of coumarin 153. Chimia, 68 9: 609-614. doi:10.2533/chimia.2014.609

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Author Shedge, Sapana V.
Zhou, Xiuwen
Wesolowski, Tomasz A.
Title Non-uniform continuum model for solvated species based on Frozen-Density Embedding Theory: The study case of solvatochromism of coumarin 153
Journal name Chimia   Check publisher's open access policy
ISSN 0009-4293
Publication date 2014-09-01
Year available 2014
Sub-type Critical review of research, literature review, critical commentary
DOI 10.2533/chimia.2014.609
Open Access Status File (Publisher version)
Volume 68
Issue 9
Start page 609
End page 614
Total pages 6
Place of publication Bern, Switzerland
Publisher Schweizerische Chemische Gesellschaft
Language eng
Formatted abstract
Recent application of the Frozen-Density Embedding Theory based continuum model of the solvent, which is used for calculating solvatochromic shifts in the UV/Vis range, are reviewed. In this model, the solvent is represented as a non-uniform continuum taking into account both the statistical nature of the solvent and specific solute–solvent interactions. It offers, therefore, a computationally attractive alternative to methods in which the solvent is described at atomistic level. The evaluation of the solvatochromic shift involves only two calculations of excitation energy instead of at least hundreds needed to account for inhomogeneous broadening. The present review provides a detailed graphical analysis of the key quantities of this model: the average charge density of the solvent (<ρB>) and the corresponding Frozen-Density Embedding Theory derived embedding potential for coumarin 153.
Keyword Continuum models
Density functional theory
Multi-level simulations
Orbital-free embedding theory
Solvatochromism
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Critical review of research, literature review, critical commentary
Collection: School of Mathematics and Physics
 
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