The DOI matches its Crossref record.
Structure and Binding Energy of Anion−π and Cation−π Complexes: A Comparison of MP2, RI-MP2, DFT, and DF-DFT Methods
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.
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Cited by
Chudzinski, M. G., McClary, C. A., & Taylor, M. S. (2011) · Journal of the American Chemical Society · doi:10.1021/ja202096f · Cited by 293
Philip, V., Harris, J., Adams, R., Nguyen, D., Spiers, J., Baudry, J., Howell, E. E., & Hinde, R. J. (2011) · Biochemistry · doi:10.1021/bi200066k · Cited by 109
Metadata
- Authors
- Quiñonero, D., Garau, C., Frontera, A., Ballester, P., Costa, A., & Deyà, P. M.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2005-04-30
- Volume
- 109
- Issue
- 20
- Pages
- 4632-4637
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2095243885
- Cited by
- 194
- References
- 0
- FWCI
- 11.07
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
