Ab initio study of the effect of solvent on energies and rotational barriers in 2,3-butadienal and 2,3-butadienoyl fluoride and chloride
β Scribed by Hassan M. Badawi; Ali A. Al-Rayyes
- Book ID
- 114142747
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 613 KB
- Volume
- 428
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The heights of the rotational barriers of the ditelluride bridge in H 2 Te 2 and (CH 3 ) 2 Te 2 have been calculated at the Hartree-Fock level with the 3-21G basis set. The minima in the rotational potential energy functions occur at torsional angles of 87.58Π and 89.32Π, respectively. The barriers
Transition states for the Diels-Alder reactions of 2,3-diaza-1,3-butadiene with ethylene, formaldehyde, formaldimine, cis-and frans-diazene, and nitrosyl hydride were located by ab initio molecular orbital calculations. The bond orders of the new forming bonds have been used to determine the asynchr