Scientific article
English

Non-uniform Continuum Model for Solvated Species Based on Frozen-Density Embedding Theory: The Study Case of Solvatochromism of Coumarin 153

Published inChimia, vol. 68, no. 9, p. 609-614
Publication date2014
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.

Keywords
  • Continuum models
  • Density functional theory
  • Multi-level simulations
  • Orbital-free embedding theory
  • Solvatochromism
Research groups
Citation (ISO format)
SHEDGE, Sapana, ZHOU, Xiuwen, WESOLOWSKI, Tomasz Adam. Non-uniform Continuum Model for Solvated Species Based on Frozen-Density Embedding Theory: The Study Case of Solvatochromism of Coumarin 153. In: Chimia, 2014, vol. 68, n° 9, p. 609–614. doi: 10.2533/chimia.2014.609
Main files (1)
Article (Published version)
accessLevelRestricted
Identifiers
Journal ISSN0009-4293
641views
0downloads

Technical informations

Creation03/09/2015 08:01:00
First validation03/09/2015 08:01:00
Update14/03/2023 23:36:03
Status update14/03/2023 23:36:03
Last indexation31/10/2024 01:11:54
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack