Projects per year
Abstract
Norrish reactions are important photo-induced reactions in mainstream organic chemistry and are implicated in many industrially and biologically relevant processes and in the processing of carbonyl molecules in the atmosphere. The present study reports multi-reference electronic structure calculations designed to assess details of the potential energy profiles associated with the Norrish type-I and type-II reactions of a prototypical ketone 5-methyl-hexan-2-one. We show that the well-established ‘triplet state mediated’ reaction pathways following initial population of a singlet excited state can be complemented by (hitherto rarely recognized) ‘singlet state only’ Norrish type-I and type-II reaction mechanisms that involve no spin-forbidden transitions along the respective reaction paths, and suggest how the efficiencies of such reactions might be affected by strategic substitutions at selected sites within the parent ketone.
Original language | English |
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Pages (from-to) | 14418-14428 |
Number of pages | 11 |
Journal | Physical Chemistry Chemical Physics |
Volume | 21 |
Issue number | 26 |
Early online date | 5 Feb 2019 |
DOIs | |
Publication status | Published - 5 Jul 2019 |
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Dive into the research topics of 'Exploring Norrish type I and type II reactions: an ab initio mechanistic study highlighting singlet-state mediated chemistry'. Together they form a unique fingerprint.Projects
- 1 Finished
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Chemical Applications of Velocity & Spatial Imaging
Orr-Ewing, A. J. (Researcher) & Ashfold, M. N. R. (Principal Investigator)
8/01/14 → 31/12/19
Project: Research
Datasets
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Data for Norrish calculations
Ashfold, M. (Data Manager), University of Bristol, 12 Feb 2019
DOI: 10.5523/bris.1shnooapazkr528t0hgrffg82v, http://data.bris.ac.uk/data/dataset/1shnooapazkr528t0hgrffg82v
Dataset