Simulation of charge-transfer, UV-VIS and resonance Raman spectra of push–pull systems: a TDDFT and CASPT2 comparison-Reference-Cited by-同舟云学术

Simulation of charge-transfer, UV-VIS and resonance Raman spectra of push–pull systems: a TDDFT and CASPT2 comparison

Published:2022 Issue:46 Volume:24 Page:28522-28529
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sanches de Araújo Adalberto V.¹^ORCID,Marques Leandro R.¹^ORCID,Borin Antonio C.¹^ORCID,Ando Rômulo A.¹^ORCID

Affiliation:

1. Department of Fundamental Chemistry, Institute of Chemistry, University of São Paulo, Av. Prof. Lineu Prestes, 748, Butantã 05508-000, São Paulo-SP, Brazil

Abstract

TDDFT and XMS-CASPT2 methods were applied to simulate the vibronic and resonance Raman (RR) spectra of a push–pull model system, 4-nitroaniline (pNA) and its anion ([pNA]−), within the Independent Mode Displaced Harmonic Oscillator (IMDHO) model.

Funder

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Fundação de Amparo à Pesquisa do Estado de São Paulo

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/D2CP04401C

Reference49 articles.

1. Resonance Raman studies of excited state structural displacements of conjugated polymers in donor/acceptor charge transfer complexes