American Chemical Society
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Equilibrium Isotope Effects as a Probe of Nonbonding Attractions

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journal contribution
posted on 2004-09-22, 00:00 authored by Yi-Lei Zhao, K. N. Houk, Dalit Rechavi, Alessandro Scarso, Julius Rebek
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.