The effect of solvent on determining highest occupied molecular orbital energies of semiconducting organic molecules: Insight from a combined computational approach
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27065
Abstract: Although cyclic voltammetry (CV) measurements in solution have been widely used to determine the highest occupied molecular orbital energy (EHOMO) of semiconducting organic molecules, an understanding of the experimentally observed discrepancies due to the solvent… read more here.
Keywords: semiconducting organic; solvent; highest occupied; organic molecules ... See more keywords
Why is the Energy of the Singly Occupied Orbital in Some Radicals below the Highest Occupied Orbital Energy?
Sign Up to like & getrecommendations! Published in 2021 at "Chemistry of Materials"
DOI: 10.1021/acs.chemmater.1c00683
Abstract: Organic (mono)radicals where the singly occupied molecular orbital (SOMO) is energetically below the highest occupied molecular orbital (HOMO) level have recently attracted much interest. A clear understanding of the electronic factors that lead to this… read more here.
Keywords: energy singly; singly occupied; energy; occupied orbital ... See more keywords
Enhanced Oxidation of Tetracycline by Permanganate via the Alkali-Induced Alteration of the Highest Occupied Molecular Orbital and the Electrostatic Potential
Sign Up to like & getrecommendations! Published in 2017 at "Industrial & Engineering Chemistry Research"
DOI: 10.1021/acs.iecr.7b00288
Abstract: The reaction between tetracycline and alkaline permanganate was investigated by combining experimental and computational methods. The kinetics was initially studied using a stopped-flow technique and was found to be first-order in tetracycline and permanganate. The… read more here.
Keywords: highest occupied; occupied molecular; permanganate; molecular orbital ... See more keywords