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.
File in questo prodotto:
| File | Dimensione | Formato | |
|---|---|---|---|
|
JACS2004_3.pdf
non disponibili
Tipologia:
Documento in Post-print
Licenza:
Accesso chiuso-personale
Dimensione
117.75 kB
Formato
Adobe PDF
|
117.75 kB | Adobe PDF | Visualizza/Apri |
I documenti in ARCA sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
