Semi-empirical and ab initio calculations on cyclopentene ring puckering
โ Scribed by Giancarlo De Alti; Piero Decleva
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 409 KB
- Volume
- 41
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
## Recehd 15 Noxmber 1971 The energies of hydrated Iif, Na\*+, F-, 2nd Cl-ions ha.\= been calculated for coordination numbers up to 8. The resuits ofnb initio, ~c~li~rnpiljuf MO, and ciassinl methods are compared. The most probable, coordin3tioo numbers arid the corresponding orientation of the -x
## STO-3C and INDO ulculations on the isomeric cresols and the protouted cresols indicated that protonation occurs most ieadily para to the hydroxy substitucnt, as is observed commonly in experimental work.
The structures of r-triazine and some derivatives have been determined by ab initio computations with the 6-3 1 G and Dunning basis sets augmented by polarization functions. The effect of addition of the polarization functions as well as correlation effects, using a Meller-Plesset procedure, is anal