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.
Autori: | |
Data di pubblicazione: | 2004 |
Titolo: | Equilibrium Isotope Effects as a Probe of Nonbonding Attractions |
Rivista: | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1021/ja0471065 |
Volume: | 126 |
Appare nelle tipologie: | 2.1 Articolo su rivista |
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