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Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function
Fecha de emisión
2017
Autor(es)
Pino-Rios R.
Yañez O.
Inostroza D.
Ruiz L.
Cardenas C.
Fuentealba P.
Tiznado W.
DOI
10.1002/jcc.24699
Temas
chemical reactivity
electrophilic aromati...
topological analysis
Aromatic compounds
Aromatization
Chemical analysis
Chemical reactivity
Forecasting
Molecular orbitals
Regioselectivity
Substitution reaction...
Topology
Aromatic molecules
Electrophilic aromati...
Frontier molecular or...
Fukui functions
Reactivity descriptor...
Reactivity descriptor...
Reactivity modeling
Topological analysis
Density functional th...
Archivo(s)