Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 113, Issue 48, Pages 13438-13442Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp906086x
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Funding
- National Science Foundation [CHE-0715268]
- American Chemical Society Petroleum Research Fund [44262-AC6]
- Center for Computational Molecular Science and Technology is funded through an NSF CRIF [CHE 04-43564]
- NSF Research Experience for Undergraduates program [CHE-0139123]
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Accurate potential energy surfaces for benzene-M complexes (M = Li+, Na+, K+, and NH4+) are obtained using coupled-cluster theory through perturbative triple excitations, CCSD(T). Our computations show that off-axis cation-pi interactions, where the cation is not directly above the aromatic ring, can be favorable and may influence molecular recognition. Even perpendicular, side-on interactions retain 18-32% of their pi-face interaction energy in the gas phase, making their bond strengths comparable to hydrogen bonds in the gas phase. Solvent effects have been explored for each complex using the polarizable continuum model.
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