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
An ab initio study of ascorbic acid
โ Scribed by G.L. Carlson; H. Cable; L.G. Pedersen
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 367 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
โฆ Synopsis
The co~~orrn~t~ons of ascorbic acid and its singly ionized antio~ xc found to ngrcc with the X-my structures. The calcuktions arc discussed in terms of the known chemistry of ascorbic acid and its metabolitcs.
๐ SIMILAR VOLUMES
HCuCO is studied using a large Gaussian basis set at the coupled cluster singles and doubles level of theory, including a perturbational estimate of the connected triples (CCSD( T) ). In contrast with C&O, HCuCO is linear. The Cu-CO bond in HCuCO is significantly stronger than in CuCO. These differe
Butalene as a structural isomer of pbenxyne has been studied by using an ab initio GVB wavefunction. The geometry of butalene, which is shown to be almost rectangular, is first optimized as a local minimum on the energy surface at the ab initio level. However, the energy barrier of conversion to p-b
An ab initio study of the low-lying states of protonated Sis was carried out at the HF/6-31G\*\* level. Five states were studied: 'A, ( I), 'A, (2), 'C+, 'A' and 'B,. 'A,(2) and 'Z+ were found to he transition states at the Hanree-Foek level. 'A' and 'B2 are the two possible candidates for the groun