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.

Equilibrium Isotope Effects as a Probe of Nonbonding Attractions

SCARSO, Alessandro;
2004-01-01

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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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10278/13656
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