ISSN:
0192-8651
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Biochemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Informatik
Notizen:
Significant linear correlations were observed between AM1-derived adiabatic, but not vertical, ionization potentials and the log of ferricyanide-mediated oxidation of 3-substituted-1-methyl-1,4-dihydropyridines. This result is consistent with a rate-determining electron loss in the reaction sequence and suggests molecular relaxation subsequent to the initial electron transfer. In addition, useful relationships were generated between oxidation rate and absolute electronegativity, a parameter derived from hard-soft acid-base theory.
Zusätzliches Material:
5 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/jcc.540121017
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