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• W2051389867 startingPage "3344" @default.
• W2051389867 abstract "Substituent effects on the π–π interactions of aromatic rings are a topic of much recent debate. Real substituents give a complicated combination of inductive, resonant, dispersion, and other effects. To help partition these effects, we present calculations on fictitious “pure” σ donor/acceptor substituents, hydrogen atoms with nuclear charges other than 1. “Pure” σ donors with nuclear charge <1 weaken π–π stacking in the sandwich benzene dimer. This result is consistent with the electrostatic model of Hunter and Sanders, and different from real substituents. Calculated inductive effects are largely additive and transferable, consistent with a local direct interaction model. A second series of fictitious substituents, neutral hydrogen atoms with an artificially broadened nuclear charge distribution, give similar trends though with reduced additivity. These results provide an alternative perspective on substituent effects in noncovalent interactions." @default.
• W2051389867 created "2016-06-24" @default.
• W2051389867 creator A5002346292 @default.
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• W2051389867 date "2014-04-28" @default.
• W2051389867 modified "2023-10-16" @default.
• W2051389867 title "Tunable Fictitious Substituent Effects on the π–π Interactions of Substituted Sandwich Benzene Dimers" @default.
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• W2051389867 doi "https://doi.org/10.1021/jp5014972" @default.
• W2051389867 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24773000" @default.
• W2051389867 hasPublicationYear "2014" @default.
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