๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

An ab initio study of ascorbic acid

โœ 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.

โœฆ 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.


๐Ÿ“œ SIMILAR VOLUMES


Ab initio study of ascorbic acid conform
โœ Mohammad A. Al-Laham; G. A. Petersson; Paul Haake ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 569 KB

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 HCuCO
โœ Charles W. Bauschlicher Jr. ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 358 KB

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

An ab initio MO study of butalene
โœ Katsuhisa Ohta; Toru Shima ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 266 KB

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 Si2C protonation
โœ A. Largo-Cabrerizo; J.R. Flores ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 428 KB
An ab initio study of Si3 protonation
โœ A. Largo-Cabrerizo ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 403 KB

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