Ab initio SCF calculations with the 6 -3 1 ~ basis set for the thymine dimer (cys-syn form) and the thymine dimer radical cation are reported. The fusion of the thymine bases at the C5 and C6 positions involves the formation of a cyclobutane ring with puckering. The puckering causes a notable differ
An ab initio MO study on the thiol—disulphide exchange reaction
✍ Scribed by Misako Aida; Chikayoshi Nagata
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 343 KB
- Volume
- 112
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The ChdrdCtCriStiCS of the thiol-dkulphide exchange reaction are e-unlined by an ab initio hi0 method. It is shown that this exchange reaction proceeds via one transition state, with almost no conformational distortion.
📜 SIMILAR VOLUMES
The geometries of the reactant, products, and transition state of the title reaction were optimized at the UHF and UMP2 levels with the double and triple zeta basis sets as well as polarization functions by using the energy-gradient method. The potential-energy barrier for this reaction is 3.73 kcal
## Abstract The deviation of the NH~2~ pseudo‐first‐order decay Arrhenius plots of the NH~2~ + O~3~ reaction at high ozone pressures measured by experimentalists, has been attributed to the regeneration of NH~2~ radicals due to the subsequent reactions of the products of this reaction with ozone. A