Effects of the Aromatic Substitution Pattern in Cation−π Sandwich Complexes

A computational study investigating the effects of the aromatic substitution pattern on the structure and binding energies of cation−π sandwich complexes is reported. The correlation between the binding energies (E bind) and Hammett substituent constants is approximately the same as what is observed...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2013-03, Vol.117 (12), p.2598-2604
Hauptverfasser:	Wireduaah, Selina, Parker, Trent M, Lewis, Michael
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Benzene - chemistry Binding Binding energy Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Cations Computation Constants Correlation Density-functional theory Electronic structure of atoms, molecules and their ions: theory Electrons Exact sciences and technology Mathematical analysis Metals, Alkaline Earth - chemistry Models, Chemical Physical chemistry Physics Static Electricity Thermodynamics
Online-Zugang:	Volltext
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