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From Solvent Fluctuations to Quantitative Redox Properties of Quinones in Methanol and Acetonitrile
Author(s) -
VandeVondele Joost,
Sulpizi Marialore,
Sprik Michiel
Publication year - 2006
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200503581
Subject(s) - acetonitrile , redox , methanol , chemistry , solvent , hydrogen bond , photochemistry , benzoquinone , molecular dynamics , computational chemistry , solvent effects , radical ion , ion , inorganic chemistry , molecule , organic chemistry
The effects of substituents and solvent on the redox properties of quinones were studied within the framework of Marcus theory. The relative redox potentials and reorganization energies in methanol and acetonitrile were computed with a fully atomistic method based on DFT and molecular dynamics (see model of the radical anion of benzoquinone in methanol). Hydrogen bonding contributes 0.2 eV to the reorganization energy in methanol.