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Equilibrium isotope effects as a probe of nonbonding attractions
Yi-Lei Zhao1, K N Houk, Dalit Rechavi
1Department of Chemistry and Biochemistry, University of California, Los Angeles, CA 90095, USA.
Abstract:
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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