Format

Send to

Choose Destination
See comment in PubMed Commons below
J Am Chem Soc. 2004 Sep 22;126(37):11428-9.

Equilibrium isotope effects as a probe of nonbonding attractions.

Author information

1
Department 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.

PMID:
15366875
DOI:
10.1021/ja0471065
[Indexed for MEDLINE]
PubMed Commons home

PubMed Commons

0 comments
How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for American Chemical Society
    Loading ...
    Support Center