Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Vicent S"'
Publikováno v:
European Journal of Inorganic Chemistry. 2016:5171-5179
Aminophosphine [Mo3S4X3(edpp)3]+ cluster complexes, 1+ (X = Cl) and 2+ (X = Br) {edpp = (2-aminoethyl)diphenylphosphine} have been quantitatively prepared by treating the [Mo3S7X6]2– anion with the edpp ligand in a one-pot synthetic procedure. Alte
Publikováno v:
Recent Advances in Complex Functional Materials ISBN: 9783319538976
Structural elucidation through experiments (e.g., X-ray diffraction and Rietveld refinements) and quantum chemical computations has seen tremendous progress in the last few decades. In particular, the characterization of crystalline substances at the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::acd774afe2d0687cb6b6e2b047539fc7
https://doi.org/10.1007/978-3-319-53898-3_17
https://doi.org/10.1007/978-3-319-53898-3_17
Publikováno v:
Repositori Universitat Jaume I
Universitat Jaume I
Universitat Jaume I
A chemical reaction can be understood in terms of geometrical changes of the molecular structures and reordering of the electronic densities involved in the process; therefore, identifying structural and electronic density changes taking place along
Autor:
Andrés G. Algarra, M. Jesús Fernández-Trujillo, Rosa Llusar, Manuel G. Basallote, Vicent S. Safont, Marta Feliz
Publikováno v:
Chemistry - A European Journal. 16:1613-1623
The kinetics of reaction of the [W(3)PdS(4)H(3)(dmpe)(3)(CO)](+) hydride cluster (1(+)) with HCl has been measured in dichloromethane, and a second-order dependence with respect to the acid is found for the initial step. In the presence of added BF(4
Publikováno v:
Chemical Physics Letters. 384:56-62
Density functional theory (DFT) calculations point out that the participation of water can effectively lower the barrier height for the isomerization process between hydrated oxide cation, MO(H 2 O) + , and dihydroxide cation, M(OH) 2 + , (M=V, Nb an
Publikováno v:
JOURNAL OF PHYSICAL CHEMISTRY A
Artículos CONICYT
CONICYT Chile
instacron:CONICYT
Artículos CONICYT
CONICYT Chile
instacron:CONICYT
For molecular systems susceptible to undergo a change of their spin state as a result of a chemical reaction with a given reactant, the spin-polarized density functional theory is used to define the concepts of “spin-philicity” ( ) and “spin-do
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:
Chemical Physics Letters. 340:391-399
The transition structures (TSs) for the carbon–carbon bond-breaking step in the carboxylation and oxygenation reactions catalyzed by Rubisco are studied at HF/6-31G ∗∗ and full MP2/6-31G ∗∗ levels. The active atoms of the substrate (ribulos
Publikováno v:
RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
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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
Autor:
Manuel G. Basallote, Vicent S. Safont, Rita Hernández-Molina, María J. Fernández-Trujillo, Andrés G. Algarra
Publikováno v:
Chem. Commun.. :3071-3073
Kinetic and DFT studies indicate that the stabilization of a single pyramidal H(3)PO(2) molecule at the M' site of [Mo(3)S(4)M'] clusters requires the participation of two tetrahedral H(3)PO(2) molecules, the role of the second one being assisting ta