Ring Opening upon Valence Shell Excitation in β-Butyrolactone: Experimental and Theoretical Methods

Randi, Pedro A. S.; Bettega, Márcio H. F.; Jones, Nykola C.; Hoffmann, Søren V.; Śmiałek, Małgorzata A.; Limão-Vieira, Paulo

doi:10.3390/molecules30153137

This is an early access version, the complete PDF, HTML, and XML versions will be available soon.

Open AccessArticle

Ring Opening upon Valence Shell Excitation in β-Butyrolactone: Experimental and Theoretical Methods

by

Pedro A. S. Randi

¹

,

Márcio H. F. Bettega

^1,*

,

Nykola C. Jones

²

,

Søren V. Hoffmann

²

,

Małgorzata A. Śmiałek

^3,* and

Paulo Limão-Vieira

^1,4,5,*

¹

Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, Curitiba 81531-980, Paraná, Brazil

²

ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus, Denmark

³

Faculty of Mechanical Engineering and Ship Technology, Institute of Naval Architecture, Gdansk University of Technology, Narutowicza 11/12, 80-233 Gdansk, Poland

⁴

Department of Physics, Sophia University, Tokyo 102-8554, Japan

⁵

Atomic and Molecular Collisions Laboratory, CEFITEC, Department of Physics, NOVA School of Science and Technology, Universidade NOVA de Lisboa, 2829-516 Caparica, Portugal

^*

Authors to whom correspondence should be addressed.

Molecules 2025, 30(15), 3137; https://doi.org/10.3390/molecules30153137 (registering DOI)

Submission received: 25 June 2025 / Revised: 18 July 2025 / Accepted: 23 July 2025 / Published: 26 July 2025

(This article belongs to the Special Issue Advances in Density Functional Theory (DFT) Calculation)

Download Versions Notes

Abstract

The valence-shell electronic state spectroscopy of β-butyrolactone (CH₃CHCH₂CO₂) is comprehensively investigated by employing experimental and theoretical methods. We report a novel vacuum ultraviolet (VUV) absorption spectrum in the photon wavelength range from 115 to 320 nm (3.9–10.8 eV), together with ab initio quantum chemical calculations at the time-dependent density functional (TD-DFT) level of theory. The dominant electronic excitations are assigned to mixed valence-Rydberg and Rydberg transitions. The fine structure in the CH₃CHCH₂CO₂ photoabsorption spectrum has been assigned to C=O stretching,

Share and Cite

MDPI and ACS Style

Randi, P.A.S.; Bettega, M.H.F.; Jones, N.C.; Hoffmann, S.V.; Śmiałek, M.A.; Limão-Vieira, P. Ring Opening upon Valence Shell Excitation in β-Butyrolactone: Experimental and Theoretical Methods. Molecules 2025, 30, 3137. https://doi.org/10.3390/molecules30153137

AMA Style

Randi PAS, Bettega MHF, Jones NC, Hoffmann SV, Śmiałek MA, Limão-Vieira P. Ring Opening upon Valence Shell Excitation in β-Butyrolactone: Experimental and Theoretical Methods. Molecules. 2025; 30(15):3137. https://doi.org/10.3390/molecules30153137

Chicago/Turabian Style

Randi, Pedro A. S., Márcio H. F. Bettega, Nykola C. Jones, Søren V. Hoffmann, Małgorzata A. Śmiałek, and Paulo Limão-Vieira. 2025. "Ring Opening upon Valence Shell Excitation in β-Butyrolactone: Experimental and Theoretical Methods" Molecules 30, no. 15: 3137. https://doi.org/10.3390/molecules30153137

APA Style

Randi, P. A. S., Bettega, M. H. F., Jones, N. C., Hoffmann, S. V., Śmiałek, M. A., & Limão-Vieira, P. (2025). Ring Opening upon Valence Shell Excitation in β-Butyrolactone: Experimental and Theoretical Methods. Molecules, 30(15), 3137. https://doi.org/10.3390/molecules30153137

Article Menu

Ring Opening upon Valence Shell Excitation in β-Butyrolactone: Experimental and Theoretical Methods

Abstract

Share and Cite

Article Metrics

Article Access Statistics

Further Information

Guidelines

MDPI Initiatives

Follow MDPI