期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 862, 期 1-3, 页码 39-43出版社
ELSEVIER
DOI: 10.1016/j.theochem.2008.04.021
关键词
quinones derivatives; computational studies; electrode reduction potentials; ab initio calculations
The electrode potentials for two stepwise cathodic reductions of eight different quinone derivatives in acetonitrile solution have been calculated using ab initio quantum mechanical method at the HF/6-31G** level of theory. The polarizable continuum model is used to describe the solute-solvent interactions of the quinone derivatives and their corresponding radical anions and dianions. A linear relationship was observed between the theoretically predicted values in this work and experimentally determined electrode reduction potentials of the quinones derivatives. (C) 2008 Elsevier B.V. All rights reserved.
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