Acidities of 32 hydrocarbons have been calculated using MINDOI3, MNDO, and AM1. All three semiempirical procedures have systematic errors and reproduce experimental acidities poorly. A linear correlation, however, does exist between the calculated and experimental results. Correction of the AM1 or M
MINDO/3, MNDO and AM1 calculations for nitro compounds
β Scribed by Davis, Larry P.; Storch, Donn; Guidry, R. Martin
- Book ID
- 120469245
- Publisher
- Taylor and Francis Group
- Year
- 1987
- Tongue
- English
- Weight
- 981 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0737-0652
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Semiempirical AM1, MINDO/3, and MNDO methods have been used in the study of the alkaline hydrolysis of P-lactam antibiotics through a base-catalyzed, acyl-cleavage, bimolecular mechanism. In this work, the hydroxyl ion has been chosen as nucleophilic agent and the azetidin-2-one ring like a model of
The monocyclic p-lactam ~[4(S)-methyl-2-oxo-1-azetidinyllthialacetic acid was studied by the semiempirical molecular orbital methods AM1, MNDO, and MIND0/3. Using the reaction coordinate option in the program MOPAC on VAX and Cray X-MP computers, the potential energy curve was calculated for rotatio