Ab initio studies of the conformers of 2-propene-1-imine
β Scribed by John F. Olsen
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 381 KB
- Volume
- 57
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The reaction of OH radicals with olefins is known to be important in atmospheric chemistry. From experimental data a global mechanism has been proposed, but the regioselectivity of the products is uncertain. In this work, the OH-propene-O 2 reaction has been studied with ab initio molecular orbital
The results of complete Hartree-Fock (HF)/6-31G geometry optimization and HF/6-31G//HF/6-31G force fields evaluations of three rotamers of the HzC = CH-HC = N-H molecule (s-trans-d-trans-, s-trans -d-cis-ands-cis-d-trans-2-propen-1-imine) and the HzC = N-H molecule are reported. All three conformers
The STOSG optimized structures of nine different staggered conformers of ascorbic acid are presented. The largest energy difference between the nine local minima is 5.1 kcal/mol. Comparison of the relative energies of the fully optimized structures of ascorbic acid conformers with those of nonoptimi