New insights on the ESIPT process based on solid-state data and state-of-the-art computational methods

Author:

Laner Jean Nunes123ORCID,Silva Junior Henrique de Castro453ORCID,Rodembusch Fabiano Severo6783ORCID,Moreira Eduardo Ceretta123ORCID

Affiliation:

1. PPCEM - Fundação Universidade Federal do Pampa

2. Bagé - RS

3. Brazil

4. Departamento de Química – Universidade Federal Fluminense

5. Niterói - RJ

6. Universidade Federal do Rio Grande do Sul - Instituto de Química

7. 9500, CEP 91501-970.

8. Porto Alegre-RS

Abstract

Updated computational techniques to investigate the excited-state intramolecular proton transfer (ESIPT) process obtaining theoretical electronic and vibrational properties in the solid-state with high accuracy at a small computational cost.

Funder

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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