Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Vicent S"'
Publikováno v:
Repositori Universitat Jaume I
Universitat Jaume I
Universitat Jaume I
Chemical structure and bonding are key features and concepts in chemical systems which are used in deriving structure–property relationships, and hence in predicting physical and chemical properties of compounds. Even though the contemporary high s
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:
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
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:
Journal of Molecular Structure: THEOCHEM. 371:299-312
A general discussion as to the role of in vacuo transition structure in enzyme catalysis is presented. Quantum mechanical aspects are emphasized. The transition structures defined as saddle points ...
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
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 330:411-416
The transition state structure for the hydride transfer in dihydrofolate reductase, DHFR, enzyme has been calculated with analytical gradients at semiempirical levels: AM1 and PM3. The geometry, electronic structure and transition vector components a
A theoretical study on the artemisinin decomposition mechanism is reported. The suggested pathways have been reproduced and the appearance of the final products can be explained in a satisfactory way. In addition, several intermediates and radicals h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fa8f0bf551e4d89438de4ba035070495
Publikováno v:
Tetrahedron. 45:6281-6296
1,3-Dehydrobenzene, 1,4-dehydrobenzene and 2,3-dehydronaphthalene are generated in the thermal decomposition of appropriate diaryliodonium carboxylates as demonstrated by the use of the three phase test. Intermediate species C6H4CO2 for m- and p-benz