Theoretical Investigation of the Hydride Transfer from Formate to NAD + and the Implications for the Catalytic Mechanism of Formate Dehydrogenase
✍ Scribed by Schiøtt, Birgit; Zheng, Ya-Jun; Bruice, Thomas C.
- Book ID
- 126799980
- Publisher
- American Chemical Society
- Year
- 1998
- Tongue
- English
- Weight
- 188 KB
- Volume
- 120
- Category
- Article
- ISSN
- 0002-7863
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📜 SIMILAR VOLUMES
The transition structure (TS) for the reaction of formate anion with the hydride acceptor cyclopropenyl cation (CP' ) has been calculated with analytical gradients at an ab initio MO SCF level. The saddle point characterizing the reaction in vacuum was calculated with two basis sets: an extended (9s
Heavy atom and deuterium isotope effects for the hydride transfer from formate to carbon dioxide were determined using MNDO, AMl, and PM3 semiempirical methods and the ab initio RHF/3-21G\*, 3-21 + G , 6-31G\*, and 6-31 + G\* basis sets. Frequencies were also determined for ground state structures u