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

Pedro A S Randi¹, Márcio H F Bettega¹, Nykola C Jones²

¹Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, Curitiba 81531-980, PR, Brazil.

Molecules (Basel, Switzerland)

|August 14, 2025

Summary

This summary is machine-generated.

This study investigates the electronic states of beta-butyrolactone using VUV spectroscopy and quantum chemical calculations. Results reveal electronic excitations and atmospheric photolysis, finding it

Keywords:

VUV ab initio calculations cross-sections ring breaking β-butyrolactone

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Area of Science:

Physical Chemistry
Spectroscopy
Quantum Chemistry

Background:

Beta-butyrolactone (BBL) is a cyclic ester with relevance in atmospheric chemistry.
Understanding its electronic structure is crucial for predicting its atmospheric fate.

Purpose of the Study:

To comprehensively investigate the valence-shell electronic state spectroscopy of BBL.
To determine the atmospheric photolysis and degradation pathways of BBL.

Main Methods:

Vacuum ultraviolet (VUV) absorption spectroscopy (115-320 nm).
Ab initio quantum chemical calculations using time-dependent density functional theory (TD-DFT).

Main Results:

A novel VUV absorption spectrum of BBL was obtained and analyzed.
Electronic excitations were assigned to mixed valence-Rydberg and Rydberg transitions.
Atmospheric photolysis lifetimes were estimated, indicating it's a minor sink compared to OH radical reactions.

Conclusions:

The study provides detailed insights into BBL's electronic excitations and spectral features.
Nuclear dynamics suggest carbonyl bond breaking and ring opening upon electronic excitation.
Rydberg-to-valence conversion and vibronic coupling play significant roles in the excited states.