Organic Letters · 2001 · 953 citations · 29 references
Natural SciencesChemistryOrganic ChemistryQuantum ChemistryChemical Space AnalysisHeterocyclic CompoundsAromatic Electronic EffectsAromatic Ring FeaturesAromaticity EffectsChemical Shift AnalysisHeteroaromatic Compoundsπ Interactions
Analysis of the basic π-aromatic (benzene) and antiaromatic (cyclobutadiene) systems by dissected nucleus-independent chemical shifts (NICS) shows the contrasting diatropic and paratropic effects, but also reveals subtleties and unexpected details.
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Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations
Natural Sciences, Chemistry, Physics +13
Jānos Pipek, Paul G. Mezey · The Journal of Chemical Physics · 1989 · 1.8K citations
Natural Sciences, Chemistry, Physics +13