The quantum chemical solvation of indole: accounting for strong solute–solvent interactions using implicit/explicit models-Reference-Cited by-同舟云学术

The quantum chemical solvation of indole: accounting for strong solute–solvent interactions using implicit/explicit models

Published:2022 Issue:5 Volume:24 Page:3357-3369
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Manian Anjay¹^ORCID,Shaw Robert A.²,Lyskov Igor¹^ORCID,Russo Salvy P.¹^ORCID

Affiliation:

1. ARC Centre of Excellence in Exciton Science, School of Science, RMIT University, Melbourne, 3000, Australia

2. Department of Chemistry, University of Sheffield, Sheffield S3 7HF, UK

Abstract

Modelling solvent-sensitive molecules can be hard as they can emit from one of two excited states, depending on the solvent polarity. Using indole, we explore typical problems and how to beat them to yield appreciable results using DFT-based methods.

Funder

Australian Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP05496A

Reference70 articles.

1. Molecular spectroscopy of aqueous solutions: a theoretical perspective

2. Excited states in large molecular systems through polarizable embedding

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4. Quantum Mechanical Continuum Solvation Models

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