| Literature DB >> 15366875 |
Yi-Lei Zhao1, K N Houk, Dalit Rechavi, Alessandro Scarso, Julius Rebek.
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.Entities:
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Year: 2004 PMID： 15366875 DOI： 10.1021/ja0471065
Source DB: PubMed Journal: J Am Chem Soc ISSN： 0002-7863 Impact factor: 15.419