0000000000984665

AUTHOR

Daniel Martínez-muñoz

showing 2 related works from this author

Cover Feature: Molecular Basis of the Chemiluminescence Mechanism of Luminol (Chem. Eur. J. 20/2019)

2019

chemistry.chemical_compoundComputational chemistrylawChemistryOrganic ChemistryCover (algebra)General ChemistryCatalysisChemiluminescencelaw.inventionLuminolChemistry – A European Journal
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Molecular Basis of the Chemiluminescence Mechanism of Luminol

2019

Light emission from luminol is probably one of the most popular chemiluminescence reactions due to its use in forensic science, and has recently displayed promising applications for the treatment of cancer in deep tissues. The mechanism is, however, very complex and distinct possibilities have been proposed. By efficiently combining DFT and CASPT2 methodologies, the chemiluminescence mechanism has been studied in three steps: 1)luminol oxygenation to generate the chemiluminophore, 2)a chemiexcitation step, and 3)generation of the light emitter. The findings demonstrate that the luminol double-deprotonated dianion activates molecular oxygen, diazaquinone is not formed, and the chemiluminopho…

CASPT2010405 organic chemistryChemistryOrganic ChemistryGeneral Chemistryelectron transfer010402 general chemistryPhotochemistry01 natural scienceschemiluminescenceCatalysis0104 chemical sciencesLuminollaw.inventionreaction mechanismschemistry.chemical_compoundlawdensity functional calculationsTeoretisk kemicancerLight emissionTheoretical ChemistryChemiluminescenceChemistry – A European Journal
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