Volume 46, Issue 1 e27521

RESEARCH ARTICLE

Excited state relaxation mechanisms of paracetamol and acetanilide

Danillo Valverde,

Corresponding Author

Danillo Valverde

[email protected]

orcid.org/0000-0002-1893-4579

Laboratory for Chemistry of Novel Materials, University of Mons, Mons, Belgium

Correspondence

Danillo Valverde, Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc, 20, 7000 Mons, Belgium

Email: [email protected]

Paulo Fernando Bruno Gonçalves, Grupo de Química Teórica e Computacional, Universidade Federal do Rio Grande do Sul-UFRGS, Porto Alegre, RS 90040-060, Brazil.

Email: [email protected]

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

Email: [email protected]

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Roiney Beal,

Roiney Beal

orcid.org/0000-0002-8216-2198

Grupo de Química Teórica e Computacional, Universidade Federal do Rio Grande do Sul-UFRGS, Porto Alegre, Brazil

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Paulo Fernando Bruno Gonçalves,

Corresponding Author

Paulo Fernando Bruno Gonçalves

[email protected]

orcid.org/0000-0002-5348-9028

Grupo de Química Teórica e Computacional, Universidade Federal do Rio Grande do Sul-UFRGS, Porto Alegre, Brazil

Correspondence

Danillo Valverde, Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc, 20, 7000 Mons, Belgium

Email: [email protected]

Paulo Fernando Bruno Gonçalves, Grupo de Química Teórica e Computacional, Universidade Federal do Rio Grande do Sul-UFRGS, Porto Alegre, RS 90040-060, Brazil.

Email: [email protected]

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

Email: [email protected]

Search for more papers by this author

Antonio Carlos Borin,

Corresponding Author

Antonio Carlos Borin

[email protected]

orcid.org/0000-0003-3047-2044

Department of Fundamental Chemistry, Institute of Chemistry, University of São Paulo, São Paulo, Brazil

Correspondence

Danillo Valverde, Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc, 20, 7000 Mons, Belgium

Email: [email protected]

Paulo Fernando Bruno Gonçalves, Grupo de Química Teórica e Computacional, Universidade Federal do Rio Grande do Sul-UFRGS, Porto Alegre, RS 90040-060, Brazil.

Email: [email protected]

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

Email: [email protected]

Search for more papers by this author

Danillo Valverde,

Corresponding Author

Danillo Valverde

[email protected]

orcid.org/0000-0002-1893-4579

Laboratory for Chemistry of Novel Materials, University of Mons, Mons, Belgium

Correspondence

Danillo Valverde, Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc, 20, 7000 Mons, Belgium

Email: [email protected]

Paulo Fernando Bruno Gonçalves, Grupo de Química Teórica e Computacional, Universidade Federal do Rio Grande do Sul-UFRGS, Porto Alegre, RS 90040-060, Brazil.

Email: [email protected]

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

Email: [email protected]

Search for more papers by this author

Roiney Beal,

Roiney Beal

orcid.org/0000-0002-8216-2198

Grupo de Química Teórica e Computacional, Universidade Federal do Rio Grande do Sul-UFRGS, Porto Alegre, Brazil

Search for more papers by this author

Paulo Fernando Bruno Gonçalves,

Corresponding Author

Paulo Fernando Bruno Gonçalves

[email protected]

orcid.org/0000-0002-5348-9028

Grupo de Química Teórica e Computacional, Universidade Federal do Rio Grande do Sul-UFRGS, Porto Alegre, Brazil

Correspondence

Danillo Valverde, Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc, 20, 7000 Mons, Belgium

Email: [email protected]

Paulo Fernando Bruno Gonçalves, Grupo de Química Teórica e Computacional, Universidade Federal do Rio Grande do Sul-UFRGS, Porto Alegre, RS 90040-060, Brazil.

Email: [email protected]

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

Email: [email protected]

Search for more papers by this author

Antonio Carlos Borin,

Corresponding Author

Antonio Carlos Borin

[email protected]

orcid.org/0000-0003-3047-2044

Department of Fundamental Chemistry, Institute of Chemistry, University of São Paulo, São Paulo, Brazil

Correspondence

Danillo Valverde, Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc, 20, 7000 Mons, Belgium

Email: [email protected]

Paulo Fernando Bruno Gonçalves, Grupo de Química Teórica e Computacional, Universidade Federal do Rio Grande do Sul-UFRGS, Porto Alegre, RS 90040-060, Brazil.

Email: [email protected]

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

Email: [email protected]

Search for more papers by this author

First published: 04 November 2024

https://doi.org/10.1002/jcc.27521

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Abstract

The photochemical pathways of acetanilide and paracetamol were investigated using the XMS-CASPT2 quantum chemical method and the cc-pVDZ (correlation consistent polarized valence double- $ζ$ ) basis set. In both compounds, the bright state is the second excited state, designated as a $^{1} ({ππ}^{*}$ L_a) state. Through a detailed exploration of the potential energy profile and the conical intersection structure between the $^{1} ({ππ}^{*}$ L_a) and ground states, we gained a better understanding of how cleavage might occur in both molecules upon photoexcitation. Other potential relaxation mechanisms, including crossings with the dark $^{1} (n π^{*})$ and $^{1} ({ππ}^{*}$ L_a) states, are also discussed in detail.

CONFLICT OF INTEREST STATEMENT

The authors declare no conflicts of interest.

Open Research

DATA AVAILABILITY STATEMENT

The data that support the findings of this study are available from the corresponding author upon reasonable request.

Supporting Information

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January 5, 2025

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Excited state relaxation mechanisms of paracetamol and acetanilide

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Excited state relaxation mechanisms of paracetamol and acetanilide

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CONFLICT OF INTEREST STATEMENT

Open Research

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