Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Vicent S"'
Publikováno v:
Chemical Physics Letters. 294:87-94
Transition structures and molecular intermediates related to the molecular mechanism of the reaction catalyzed by Rubisco have been theoretically characterized for different steps in the dioxygen fixation at the C2 center, hydrolysis and C2–C3 bond
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 426:277-288
Semiempirical Amsterdam Density Functional (ADF) and ab-initio (B3LYP) density functional theory (DFT) calculations are used to analyze the isomerization reaction MCN ⇔ MNC, for M = H , Li and Na systems. A molecular similarity parameter defined in
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 426:257-262
An extensive exploration at RHF/3-21G and RHF/6-31G ∗ levels of the potential energy surface for the tandem cycloaddition of acetylenedicarboxyaldehyde to N,N'-dipyrrolylmethane allows us to characterize the reaction pathways and the associated sta
Publikováno v:
International Journal of Quantum Chemistry. 66:9-24
The transition structures associated with the possible intramolecular tautomerization for acetaldehyde/vinyl alcohol and acetaldimine/vinylamine systems as models of keto/enol and imine/enamine interconversion processes, respectively, were characteri
Publikováno v:
Scopus-Elsevier
Using a model enediol intermediate, a reaction mechanism for the carboxylation followed by hydration, bond-breaking and inversion of configuration at C2 has been mapped as a set of transition structures with intermediary species. A 3-carbon molecular
Publikováno v:
Journal of the American Chemical Society. 119:6415-6422
The reaction mechanism associated with the decomposition of three α-hydroxycarboxylic acids (glycolic, lactic, and 2-hydroxyisobutyric) in the gas phase to form carbon monoxide, water, and the corresponding carbonyl compounds has been theoretically
Publikováno v:
The Journal of Physical Chemistry A. 101:1859-1865
The reaction mechanism for the decomposition of 2-chloropropionic acid in the gas phase to form hydrogen chloride, carbon monoxide, and acetaldehyde has been theoretically characterized. Analytical gradients have been used by means of AM1 and PM3 sem
Publikováno v:
The Journal of Organic Chemistry. 62:1775-1778
Ab initio molecular orbital calculations have been used to investigate the Diels−Alder reaction between 2-phenylcyclopentadiene and α-(methylthio)acrylonitrile. Geometry optimizations were performed with the RHF/3-21G, RHF/3-21G*, and RHF/6-31G* c
Autor:
Mónica Oliva, Vicent S. Safont, Raquel Castillo, and I. Tuñón, Juan Andrés, Vicent Moliner, S. Bohn
Publikováno v:
Journal of the American Chemical Society. 119:1941-1947
The molecular mechanism of the α-chlorocyclobutanone transposition to yield cyclopropanecarboxylic acid, as a model of the Favorskii rearrangement, has been theoretically characterized in vacuo by means of ab initio molecular orbital procedures at t
Publikováno v:
Tetrahedron. 52:10693-10704
The molecular mechanisms for the addition of dimethyl acetylenedicarboxylate to 1-methyl-2-vinylpyrrole have been investigated using PM3 semiempirical procedure and ab initio method at HF/3-21G basis set level both in vacuo and CHCl3 solvent. Two com