Probing competing relaxation pathways in malonaldehyde with transient X-ray absorption spectroscopy.

ABSTRACT: Excited-state intramolecular hydrogen transfer (ESIHT) is a fundamental reaction relevant to chemistry and biology. Malonaldehyde is the simplest example of ESIHT, yet only little is known experimentally about its excited-state dynamics. Several competing relaxation pathways have been proposed, including internal conversion mediated by ESIHT and C[double bond, length as m-dash]C torsional motion as well as intersystem crossing. We perform an in silico transient X-ray absorption spectroscopy (TRXAS) experiment at the oxygen K-edge to investigate its potential to monitor the proposed ultrafast decay pathways in malonaldehyde upon photoexcitation to its bright S₂(ππ*) state. We employ both restricted active space perturbation theory and algebraic-diagrammatic construc

SUBMITTER: List NH 

PROVIDER: S-EPMC8152795 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature