Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Vicent S"'
Autor:
Vicent S. Safont, Cyrille Nouhou Nana, Joseph Ketcha-Mbadcam, Abel Idrice Adjieufack, Ibrahim Mbouombouo Ndassa, Mónica Oliva, Juan Andrés
Publikováno v:
Repositori Universitat Jaume I
Universitat Jaume I
ACS Omega, Vol 5, Iss 35, Pp 22215-22225 (2020)
Universitat Jaume I
ACS Omega, Vol 5, Iss 35, Pp 22215-22225 (2020)
This study is focused on describing the molecular mechanism beyond the molecular picture provided by the evolution of molecular orbitals, valence bond structures along the reaction progress, or conceptual density functional theory. Using bonding evol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a9f3b7aa26a2dfbbd1c9343ee3b60e35
https://doi.org/10.1021/acsomega.0c02371
https://doi.org/10.1021/acsomega.0c02371
Autor:
Joseph Ketcha Mbadcam, Ibrahim Mbouombouo Ndassa, I. Patouossa, Juan Andrés, Vicent S. Safont, Abel Idrice Adjieufack, Mónica Oliva
Publikováno v:
Repositori Universitat Jaume I
Universitat Jaume I
Universitat Jaume I
In this work we report on the progress that has been made towards gaining an understanding of the molecular mechanism of 1,3-dipolar cycloadditions using the bonding evolution theory (BET). A detailed analysis of the flow of electron density along th
Publikováno v:
European Journal of Organic Chemistry. 2005:2406-2415
The reasons why oxo-peroxo molybdenum complexes chemoselectively oxidize unsaturated sulfides to the corresponding sulfoxides and these to sulfones without any epoxidation of the electron-rich double bond were elucidated by transition state theory an
Publikováno v:
The Journal of Organic Chemistry. 68:5870-5874
The molecular mechanism for the oxidation of sulfides to sulfoxides and subsequent oxidation to sulfones by diperoxo, MoO(O(2))(2)(OPH(3)) (I), and monoperoxo, MoO(2)(O(2))(OPH(3)) (II), complexes of molybdenum was studied using density functional ca
Publikováno v:
ChemInform. 45
Molybdenum(IV) hydroxo [Mo3S4(dmpe)3(OH)3]+ (1+) and hydrosulfido [Mo3S4(dmpe)3(SH)3]+ (2+) [dmpe = 1,2-bis(dimethylphosphanyl)ethane] trimetallic cuboidal cluster complexes have been isolated in high yields by treating their chloride precursors with
Publikováno v:
RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
instname
instname
Molybdenum(IV) hydroxo [Mo3S4(dmpe)3(OH)3]+ (1+) and hydrosulfido [Mo3S4(dmpe)3(SH)3]+ (2+) [dmpe = 1,2-bis(dimethylphosphanyl)ethane] trimetallic cuboidal cluster complexes have been isolated in high yields by treating their chloride precursors with
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e83c3367bf313431030c294f2722fad2
https://doi.org/10.1002/ejic.201300890
https://doi.org/10.1002/ejic.201300890
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:
Journal of Physical Organic Chemistry. 9:371-380
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
Publikováno v:
RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
instname
instname
[EN] Collision induced dissociation experiments of the alkoxo [W3S4(dmpe)(2)(O)(OCH2CH3)](+) tungsten (IV) cation reveal that aldehyde elimination is the dominant reaction pathway. Complementary deuterium labelling experiments give support to a hydro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::90f668d8bf46391845ba9d7ba08fc5c9
https://hdl.handle.net/10251/64097
https://hdl.handle.net/10251/64097