A double minimum potentiaf. function for the out-of-plane ring bending vibration of IJpropiolactone has been found that can explain the variation of A, B. C and the energy separations of the first four states of this vibration.
CNDO calculations of ring puckering potential energy
β Scribed by Giancarlo De Alti; Piero Decleva
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 712 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
The equatorial-axial conformational equilibrium of 1-chloro-1-silacyclobutane has been investigated by microwave spectroscopy and ab initio calculations. The potential energy function of the ring puckering motion has been determined: four vibrational states are localized in the equatorial well and t
The ring puckering potential of oxetane has been determined by the local correlation treatment of Saeb$ and Pulay and different many-body theories (Mbller-Plesset theory and the Chiles-Dykstra ACCD method). The results show that dispersion forces between non-bonded atoms contribute significantly to
## Rcccivcd 5 April 1984 The adiabatic correction to the iiartree-Fock ring puckering potential of osetme is presented along with the adiabatic correction to potenthl functionsof IIz\_ CO, and CO?. The oxetane calculation allows the identification of the source of the disrtgeement between theory a