Unraveling the contributions to the spectral shape of flexible dyes in solution: insights on the absorption spectrum of an oxyluciferin analogue-Reference-Cited by-同舟云学术

Unraveling the contributions to the spectral shape of flexible dyes in solution: insights on the absorption spectrum of an oxyluciferin analogue

Published:2023 Issue:6 Volume:25 Page:5007-5020
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Cerezo Javier¹²^ORCID,García-Iriepa Cristina³⁴^ORCID,Santoro Fabrizio²,Navizet Isabelle⁵^ORCID,Prampolini Giacomo²^ORCID

Affiliation:

1. Departamento de Química and Institute for Advanced Research in Chemical Sciences (IAdChem), Universidad Autónoma de Madrid, 28049 Madrid, Spain

2. CNR – Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti Organo Metallici (ICCOM-CNR), SS di Pisa, Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy

3. Universidad de Alcalá, Departamento de Química Analítica, Química Física e Ingeniería Química, Grupo de Reactividad y Estructura Molecular (RESMOL), 28806 Alcalá de Henares (Madrid), Spain

4. Universidad de Alcalá, Instituto de Investigación Química “Andrés M. del Río” (IQAR), 28806 Alcalá de Henares (Madrid), Spain

5. Univ Gustave Eiffel, Univ Paris Est Creteil, CNRS, UMR 8208, MSME, F-77454 Marne-la-Vallée, France

Abstract

The experimental shape of the absorption spectrum in water of 5,5-spirocyclopropyl-oxyluciferin is rationalized in terms of homogeneous and inhomogeneous broadening contributions by means of a mixed quantum classical computational approach.

Funder

Universidad Autónoma de Madrid

Agence Nationale de la Recherche

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP05701H

Reference68 articles.

1. Density functional calculations of the vibronic structure of electronic absorption spectra

2. Vibronic transitions in large molecular systems: Rigorous prescreening conditions for Franck-Condon factors