Issue 9, 2022

The photodissociation of solvated cyclopropanone and its hydrate explored via non-adiabatic molecular dynamics using ΔSCF

Abstract

The decay of cyclopropanone is a typical example of a photodecomposition process. Ethylene and carbon monoxide are formed following the excitation to the first singlet excited state through a symmetrical or asymmetrical pathway. The results obtained with non-adiabatic molecular dynamics (NAMD) using the delta self-consistent field (ΔSCF) method correspond well to previous experimental and multireference theoretical studies carried out in the gas phase. Moreover, this efficient methodology allows NAMD simulations of cyclopropanone in aqueous solution to be performed, which reveal analogue deactivation mechanisms, but a shorter lifetime and reduced photodissociation as compared to the gas-phase. The excited state dynamics of cyclopropanone hydrate, an enzyme inhibitor, in an aqueous environment are reported as well. Cyclopropanone hydrate strongly interacts with the surrounding solvent via the formation of hydrogen bonds. Excitation to the first singlet excited state shows an asymmetric pathway with cyclopropanone hydrate and propionic acid as the main photoproducts.

Graphical abstract: The photodissociation of solvated cyclopropanone and its hydrate explored via non-adiabatic molecular dynamics using ΔSCF

Article information

Article type
Paper
Submitted
12 Nov 2021
Accepted
02 Feb 2022
First published
18 Feb 2022
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2022,24, 5669-5679

The photodissociation of solvated cyclopropanone and its hydrate explored via non-adiabatic molecular dynamics using ΔSCF

E. Vandaele, M. Mališ and S. Luber, Phys. Chem. Chem. Phys., 2022, 24, 5669 DOI: 10.1039/D1CP05187C

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