Structure and Binding Energy of Anion−π and Cation−π Complexes: A Comparison of MP2, RI-MP2, DFT, and DF-DFT Methods
- 30 April 2005
- journal article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 109 (20) , 4632-4637
- https://doi.org/10.1021/jp044616c
Abstract
Several complexes of benzene with cations, hexafluorobenzene with anions, 1,3,5-trifluorobenzene with cations and anions, and s-triazine with cations and anions have been evaluated and compared at the MP2 and resolution of the identity MP2 (RI-MP2) levels. The RI-MP2 method is considerably faster than the MP2 and the interaction energies and equilibrium distances are almost identical for both methods. A similar result is found when comparing DFT and density fitting DFT (DF-DFT) levels. Therefore RI-MP2 and DF-DFT methods are well suited for the study of ion-pi interactions.Keywords
This publication has 38 references indexed in Scilit:
- A Theoretical ab initio Study of the Capacity of Several Binding Units for the Molecular Recognition of AnionsEuropean Journal of Organic Chemistry, 2004
- An Aromatic Anion Receptor: Anion–π Interactions do ExistAngewandte Chemie International Edition in English, 2004
- Anion−π Interactions in a Carousel Copper(II)−Triazine ComplexJournal of the American Chemical Society, 2004
- Theoretical Investigations of Anion−π Interactions: The Role of Anions and the Nature of π SystemsThe Journal of Physical Chemistry A, 2004
- Interactions with Aromatic Rings in Chemical and Biological RecognitionAngewandte Chemie International Edition in English, 2003
- Outer-Shell and Inner-Shell Coordination of Phosphate Group to Hydrated Metal Ions (Mg2+, Cu2+, Zn2+, Cd2+) in the Presence and Absence of Nucleobase. The Role of Nonelectrostatic EffectsThe Journal of Physical Chemistry B, 2003
- Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution : Part 1. CytosinePhysical Chemistry Chemical Physics, 2002
- A critical account on π–π stacking in metal complexes with aromatic nitrogen-containing ligands †J. Chem. Soc., Dalton Trans., 2000
- The Cation−π InteractionChemical Reviews, 1997
- Fully optimized contracted Gaussian basis sets for atoms Li to KrThe Journal of Chemical Physics, 1992