| 15366875 |
Zhao YL, Houk KN, Rechavi D, Scarso A, Rebek J Jr: Equilibrium isotope effects as a probe of nonbonding attractions. J Am Chem Soc. 2004 Sep 22;126(37):11428-9.
The equilibrium isotope effects (EIEs) in the capsule complex (12 + p-xylene + CCl4) were computed with two simple models that mimic two types of contacts, -CH3.Ar and -CH3.CCl4. By using the MP2/6-311++G (d,p) method, the calculated equilibrium constants are consistent with the reported experimental data. Harmonic frequency analyses indicate that vibrational frequency changes caused by nonbonding attractions lead to the observed EIE. |
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