P. Moles, M. Oliva, A. Sánchez-González, V. S.
Safont
A topological study of the decomposition of
6,7,8-trioxabicyclo[3.2.2]nonane induced by Fe(II): modeling the artemisinin
reaction with heme.
Journal of
Physical Chemistry B, 114, 1163-1173 (2010)
A. G. Algarra, M. G. Basallote, M. Feliz, M. J.
Fernández-Trujillo, R. Llusar, V. S. Safont
The role of solvent on the mechanism of proton
transfer to hydride complexes: the case of the [W3PdS4H3(dmpe)3(CO)]+
cubane cluster.
Chemistry: a
european journal, 16, 1613-1623 (2010)
A. G. Algarra, M. G. Basallote, M. Feliz, M. J.
Fernández-Trujillo, R. Llusar, V. S. Safont, C. Vicent
Unprecedent solvent assisted
reactivity of hydrido W3CuS4 cubane clusters: the non-innocent behaviour
of the cluster-core unit
Chemistry: a
european journal, 15, 4582-4594 (2009)
A. G. Algarra, M. J. Fernández-Trujillo, V. S.
Safont, R. Hernández-Molina, M. G. Basallote
Combined kinetic and DFT studies on the
stabilization of the pyramidal form of H3PO2 at the heterometal site of [Mo3M'S4(H2O)10]4+
clusters (M'=Pd, Ni)
Dalton
Transactions, 1579-1586 (2009)
P. Moles, M. Oliva y V. S. Safont
A theoretical study on the decomposition
mechanism of artemisinin
Tetrahedron, 64, 9448-9463 (2008)
R. Contreras, M. Galván, M. Oliva, V. S. Safont,
J. Andrés, D. Guerra y A. Azman
Two state reactivity mechanism for the
rearrangement of hydrogen peroxynitrite to nitric acid
A. G. Algarra, M. G. Basallote, M. J.
Fernández-Trujillo, R- Hernández-Molina y V. S. Safont
Catalytic effect of a second H3PO2
in the mechanism of stabilisation of the unstable
pyramidal tautomer of H3PO2
coordinated at [Mo3S4M'] clusters (M'=Ni,Pd)
Chemical Communications,
3071-3073 (2007)
A. Cedillo, R. Contreras, M. Galván, A. Aizman,
J. Andrés y V. S. Safont
Nucleophilicity index from perturbed
electrostatic potentials
Journal of Physical Chemistry
A 111, 2442-2447 (2007)
C. Gallego, M. Martínez y V. S. Safont
Mechanism of the competition between phenyl
insertion and ligand reductive eliminatiion on a hindered Pt(IV)
cyclometallated complex.
Organometallics, 26, 527-537 (2007)
A. G. Algarra, M. G. Basallote, M. J.
Fernández-Trujillo, R. Llusar, V. S. Safont y C. Vicent
The structure of ([W3Q4X3(dmpe)3]+,Y-) ion pairs
(Q=S, Se; X=H, OH, Br; Y=BF4, PF6, dmpe=Me2PCH2PMe2)
in dichlorometane solution and the effect of
ion-pairing on the kinetics of proton transfer to the hydride cluster [W3S4H3(dmpe)3]+.
Inorganic Chemistry, 45, 5774-5784 (2006)
P. Moles, M. Oliva y V. S. Safont
Modelling the Decomposition Mechanism of
Artemisinin
Journal of Physical Chemistry
A, 110, 7144-7158 (2006)
A. G. Algarra, M. G. Basallote, M. Feliz, M. J.
Fernández-Trujillo, R. Llusar y V. S. Safont
New insights into the mechanism of proton
transfer to hydride complexes: kinetic and theoretical evidence showing the
existence of competitive pathways for the protonation
of the [W3S4H3(dmpe)3]+ cluster with acids.
Chemistry, a
European Journal, 12, 1413-1426
(2006)
P. Pérez, J. Andrés, V. S. Safont, R. Contreras
y O. Tapia
Exploring two-state reactivity pathways in the cycloaddition reactions of
triplet methylene.
Journal of Physical Chemistry
A, 109, 4178-4184 (2005)
F. R. Sensato, R. Custodio, E. Longo, V. S.
Safont y J. Andrés
Why do peroximolybdenum complexes
chemoselectively oxidize the sulfur center of unsaturated sulfides? A
theoretical analysis.
European Journal
of Organic Chemistry, 2406-2415 (2005)
M. G. Basallote, M. Feliz, M. J.
Fernández-Trujillo, R. Llusar, V. S. Safont y S. Uriel
The mechanism of reaction of the [W3S4H3(dmpe)3]+
cluster with acids: evidence for the acid-promoted substitution of coordinated
hydrides and the effect of the attacking species on the kinetics of protonation of the metal-hydride bonds.
Chemistry, a
European Journal, 10, 1463-1471
(2004)
L. Gracia, J. Andrés, V. S. Safont, A. Beltrán y
J. R. Sambrano
A DFT Study of the Reaction between VO2+
and C2H6.
Organometallics, 23, 730-739 (2004)
J. R. Sambrano, J. Andrés, L. Gracia, V. S.
Safont and A. Beltrán
DFT Study of the Water-Assisted Tautomerization Process between Hydrated Oxide, MO (H2O+),
and Dihydroxyde, M(OH)2+,
Cations (M=V, Nb and Ta).
Chemical Physics Letters, 384, 56-62 (2004)
V. S. Safont, J. Andrés, R. Castillo, G.
Chuchani, A. Rotinov, R. M. Domínguez and A. Herize
A Joint Experimental and Theoretical Study on
the Mechanisms of Methyl-2-Hydroxypropionate and Methyl-2-Hydroxyisobutyrate
Decomposition in Gas Phase.
Journal of Physical Chemistry
A, 108, 996-1007 (2004)
R. Contreras, J. Andrés, V. S. Safont, P.
Campodonico and J. G. Santos
A theoretical study on the relationship between
nucleophilicity and ionization potentials in solution phase.
Journal of Physical Chemistry
A, 107, 5588-5593 (2003)
F. R. Sensato, R. Custodio, E. Longo, V. S.
Safont y J. Andrés
Sulfide and sulfoxide oxidations by mono and
diperoxo complexes of molybdenum. A density functional study.
Journal of Organic Chemistry,
68, 5870-5874 (2003)
L. Gracia, J. R. Sambrano, V. S. Safont, M.
Calatayud, A. Beltrán y J. Andrés
A Theoretical Study on the Molecular Mechanism
for the Reaction of VO2+ with C2H4
Journal of Physical Chemistry
A, 107, 3107-3120 (2003)
P. Pérez, J. Andrés, V. S. Safont. O. Tapia y R.
Contreras
Spin-philicity and spin-donicity as auxiliary
concepts to quantify spin-catalysis phenomena.
Journal of Physical Chemistry
A, 106, 5353-5357 (2002)
O. Tapia, H. Fidder, V. S. Safont, M. Oliva y J.
Andrés
Enzyme Catalysis: Transition Structures and
Quantum Dynamical Aspects. Modeling Rubisco's Oxygenation and Carboxylation
Mechanisms.
International
Journal of Quantum Chemistry, 88,
154-166 (2002)
M. Oliva, V. S. Safont, J. Andrés y O. Tapia
Transition State Structures and Intermediates
Modeling Carboxylation Reactions Catalyzed by Rubisco. A Quantum Chemical Study
of the Role of Magnesium and its Coordination Sphere.
Journal of Physical Chemistry
A, 105, 9243-9251 (2001)
M. Oliva, V. S. Safont, J. Andrés y O. Tapia
Electronic mechanistic pattern for C-C
bond-breaking from transition structures in Rubisco's chemistry.
Chemical Physics Letters, 340, 391-399 (2001)
M. Oliva, V. S. Safont, J. Andrés y O. Tapia
Transition Structures for
D-Ribulose-1,5-bisphosphate Carboxylase/Oxygenase-Catalyzed Oxygenation
Chemistry: Role of Carbamylated Lysine in a Model Magnesium Coordination
Sphere.
Journal of Physical Chemistry
A, 105, 4726-4736 (2001)
G. Chuchani, A. Rotinov, J. Andrés, L. R.
Domingo y V. S. Safont
A Combined Experimental and Theoretical Study of
the Homogeneous, unimolecular Elimination Kinetics of 3-Chloropivalic Acid in
the Gas Phase.
Journal of Physical Chemistry
A, 105, 1869-1875 (2001)
O. Tapia, M. Oliva, V. S. Safont y J. Andrés
A quantum chemical study of transition
structures for enolization and oxygenation steps catalyzed by rubisco. On the
role of magnesium and carbamylated Lys-201 in opening oxygen capture channel.
Chemical Physics Letters, 323, 29-34 (2000)
V. S. Safont, M. Oliva, J. Andrés y O. Tapia
Alternative pathways for the C2-C3 bond cleavage
and C2 configuration inversion processes for the Rubisco-catalyzed
carboxylation sequence.
Chemical Physics Letters, 318, 361-369 (2000)
M. Oliva, V. S. Safont, J. Andrés y O. Tapia
A Theoretical Study of the Molecular Mechanism
for the Carboxylation Chemistry in Rubisco.
Journal of Physical Chemistry
A, 103, 8725-8732 (1999)
M. Oliva, V. S. Safont, J. Andrés y O. Tapia
A Theoretical Study of the Molecular Mechanism
for the Oxygenation Chemistry in Rubisco.
Journal of Physical Chemistry
A, 103, 6009-6016 (1999)
L. R. Domingo, M. T. Picher, V. S. Safont, J.
Andrés y G. Chuchani
Theoretical Study of the Mechanisms for the Alkoxyacetic
Acids Decomposition.
Journal of Physical Chemistry
A, 103, 3935-3943 (1999)
A. Rotinov, G. Chuchani, J. Andrés, L. R.
Domingo y V. S. Safont
A Combined Experimental and Theoretical Study of
the Unimolecular Elimination Kinetics of 2-Alkoxypropionic Acids in the Gas
Phase.
Chemical Physics, 246, 1-12 (1999)
V. Moliner, J. Andrés, M. Oliva, V. S. Safont, y
O. Tapia
Transition State Structure Invariance to Model
System Size and Calculation Levels. A QM/MM Study of the Carboxylation Step
Catalyzed by Rubisco.
Theoretical
Chemistry Accounts (Theoretica Chimica Acta), 101, 228-233 (1999)
J. Andrés, M. Oliva, V. S. Safont, V. Moliner y
O. Tapia
Transition State Structures for Describing the
Enzyme Catalyzed Mechanisms of Rubisco.
Theoretical
Chemistry Accounts (Theoretica Chimica Acta), 101, 234-240 (1999)
M. Oliva, L. R. Domingo, V. S. Safont, J.
Andrés, R. Castillo y V. Moliner
A Theoretical Study on the Molecular Mechanism
of the Domino Pathways for the Squarate Ester Sequential Reactions.
Journal of
Physical Organic Chemistry, 12,
61-68 (1999)
R. Castillo, V. Moliner, J. Andrés, M. Oliva y
V. S. Safont
Theoretical Investigation on the Abnormal
Reimer-Tiemann Reaction.
Journal of
Physical Organic Chemistry, 11,
670-677 (1998)
M. Oliva, V. S. Safont, J. Andrés y O. Tapia
Molecular Mechanism for Oxygenation Pathway in
Rubisco. Mapping Transition Structures and Intermediates for Model Compounds of
Substrate System.
Chemical Physics Letters, 294, 87-94 (1998)
V. S. Safont, J. Andrés, y L. R. Domingo
A Theoretical Study on the Decomposition
Mechanism of β-propiolactone and β-butyrolactone.
Chemical Physics Letters, 288, 261-269 (1998)
J. J. Queralt, V. S. Safont, V. Moliner y J.
Andrés
A Theoretical Study of the Unimolecular
Decomposition of N-Chloro-α-Amino Acids in Aqueous Solution.
Chemical Physics, 229, 125-136 (1998)
V. S. Safont, V. Moliner, M. Oliva, R. Castillo,
L. R. Domingo y J. Andrés
A Theoretical Study of the Addition of CH3MgCl to
Chiral α-Alkoxy Carbonyl Compounds.
Journal of Molecular
Structure THEOCHEM, 426, 263-275
(1998)
R. Castillo, V. Moliner, V. S. Safont, M. Oliva
y J. Andrés
A PM3 Semiempirical Study of the Molecular
Mechanism for the Favorskii Rearrangement of the α-Chlorocyclobutanone.
Journal of Molecular
Structure THEOCHEM, 426, 299-306
(1998)
L. R. Domingo, M. T. Picher, M. Arnó, J. Andrés
y V. S. Safont
The Tandem Diels-Alder Reaction between
Acetylenedicarboxyaldehyde and N,N'-Dipyrrolylmethane. An Ab Initio Study of the Molecular Mechanisms.
Journal of Molecular
Structure THEOCHEM, 426, 257-262
(1998)
R. Contreras, V. S. Safont, P. Pérez, J. Andrés,
V. Moliner y O. Tapia
A Density Functional Theory Analysis of the Gas
and Solution Phase Isomerization Reactions of MCN, (M=H, Li, Na) Systems.
Journal of Molecular
Structure THEOCHEM, 426, 277-288
(1998)
R. Contreras, V. S. Safont, J. Andrés, P. Pérez,
A. Aizman y O. Tapia
Hydrogen Bonding and Dissociation Effects on the
Gas Phase Proton Transfer Reactions of Ozone.
Theoretical
Chemistry Accounts (Theoretica Chimica Acta), 99, 60-63 (1998)
J. Andrés, L. R. Domingo, M. T. Picher y V. S.
Safont
Comparative Theoretical Study of Transition
Structures, Barrier Heights and Reaction Energies for the Intramolecular
Tautomerization in Acetaldehyde/Vinyl Alcohol and Acetaldimine/Vinylamine
Systems.
International
Journal of Quantum Chemistry, 66, 9-
24 (1998)
J. J. Queralt, V. S. Safont, V. Moliner y J.
Andrés
Towards an Understanding of the Unimolecular
Decomposition of the N-Chloro-α-Amino Acids on the Ground and Excited States Surfaces
in Aqueous Medium.
Chemical Physics Letters, 283 294-300 (1998)
V. S. Safont, M. Oliva, J. Andrés y O. Tapia
Transition Structures of Carbon Dioxide
Fixation, Hydration and C2 Inversion for a Model of Rubisco Catalyzed Reaction.
Chemical Physics Letters, 278, 291-296 (1997)
L. R. Domingo, M. T. Picher,. J. Andrés, V. S.
Safont y G. Chuchani
Potential Energy Surface for the Decomposition
of Mandelic Acid.
Chemical Physics Letters, 274, 422-428 (1997)
M. Oliva, V. S. Safont, J. Andrés, R. Castillo y
V. Moliner
Understanding the Mechanism of the Addition of
Organomagnesium Reagents to 2-hydroxypropanal. An Ab Initio Molecular Orbital
Analysis.
International
Journal of Quantum Chemistry, 65,
719-728 (1997)
L. R. Domingo, J. Andrés, V. Moliner y V. S.
Safont
Theoretical Study of the Gas Phase Decomposition
of Glycolic, Lactic and 2-Hydroxyisobutyric Acids.
Journal of the American
Chemical Society, 119, 6415-6422
(1997)
R. Castillo, J. Andrés, V. Moliner, V. S. Safont
y M. Oliva
A Semiempirical Study on the Ring Opening
Process for the Cyclopropanone, 2,2-Dimethylcyclopropanone, trans-2,3-Di-tert-Butylcyclopropanone and
Spiro(bicyclo[2.2.1]heptane-2.1'-cyclopropan)-2'-one Systems in Solution.
International
Journal of Quantum Chemistry, 65,
729-738 (1997)
L. R. Domingo, M. T. Picher, J. Andrés y V. S.
Safont
Ab Initio Study of Stereo-
and Regioselectivity in the Diels-Alder Reaction between
2-Phenylcyclopentadiene and α-(Methylthio)acrylonitrile.
Journal of Organic Chemistry,
62, 1775-1778 (1997)
V. S. Safont, V. Moliner, J. Andrés y L. R.
Domingo
Theoretical Study of the Elimination Kinetics of
Carboxylic Acids Derivatives in Gas Phase. Decomposition of the
2-Chloropropionic Acid.
Journal of Physical Chemistry
A, 101, 1859-1865 (1997)
V. Moliner, R. Castillo, V. S. Safont, M. Oliva,
S. Bohm, I. Tuñón y J. Andrés
A Theoretical Study of the Favorskii
Rearrangement. Calculation of Gas-Phase Reaction Paths and Solvation Effects on
the Molecular Mechanism for the Transposition of α-Chlorocyclobutanone.
Journal of the American
Chemical Society, 119, 1941-1947
(1997)
J. Andrés, V. Moliner, V. S. Safont, L. R.
Domingo y M. T. Picher
On Transition Structures for Hydride Transfer
Step in Enzyme Catalysis. A Comparative Study on Models of Glutathione
Reductase Derived from Semiempirical, HF and DFT Methods.
Journal of Organic
Chemistry, 61, 7777-7783 (1996)
J. Andrés, V. Moliner, V. S. Safont, J. M.
Aulló, W. Díaz y O. Tapia
Transition structures for hydride transfer
reactions in vacuo and their role in enzyme catalysis.
Journal of Molecular
Structure THEOCHEM, 371, 299-312
(1996)
J. J. Queralt, V. S. Safont, V. Moliner y J.
Andrés
A comparative QCISD(T), DFT and MCSCF study of
the unimolecular decomposition of the N-Chloro-α-glycine anion in gas phase.
Theoretica
Chimica Acta, 94, 247-256 (1996)
L. R. Domingo, M. T. Picher, J. Andrés, V.
Moliner y V. S. Safont
Theoretical Study of the Solvent Effects on the
Mechanisms of Addition of Dimethyl Acetylenedicarboxylate to
1-Methyl-2-Vinylpyrrole.
Tetrahedron, 52, 10693-10704 (1996)
O. Tapia, J. Andrés y V. S. Safont
Inactivation of Ribulose-1,5-bisphosphate
Carboxylase/Oxygenase during Catalysis. A Theoretical Study of Related
Transition Structures.
Journal of Physical
Chemistry, 100, 8543-8550 (1996)
V. S. Safont, V. Moliner, M. Oliva, R. Castillo,
J. Andrés, F. González y M. Carda
A Theoretical Study of Addition of
Organomagnesium Reagents to Chiral α-Alkoxy Carbonyl Compounds.
Journal of Organic
Chemistry, 61, 3467-3475 (1996)
J. Andrés, V. Moliner y V. S. Safont
Theoretical Characterization of Transition
Structure for the Enzyme-Catalyzed Reaction at Active Center of Lactate
Dehydrogenase. Geometry and Transition Vector Dependence Upon Computing Method
and Model System.
Journal of
Physical Organic Chemistry, 9,
498-506 (1996)
J. Andrés, J. J. Queralt, V. S. Safont, M. Canle
y J. A. Santaballa
Theoretical Study of Substituent Effects in the
Unimolecular Decomposition of N-Chloro-α-Amino Acid Anions. Analysis
of Transition Structure and Molecular Reaction Mechanism.
Journal of
Physical Organic Chemistry, 9,
371-380 (1996)
J. Andrés, J. J. Queralt, V. S. Safont, M. Canle
L. y J. A. Santaballa
Unimolecular
Decomposition of the Anionic Form of N-Chloro-α-glycine.
A Theoretical Study.
Journal of Physical
Chemistry, 100, 3561-3568 (1996)
J. Andrés, V. Moliner, V. S. Safont, L. R.
Domingo, M. T. Picher y J. Krechl
On Transition Structures for Hydride Transfer
Step: A Theoretical Study of the Reaction catalized by Dihydrofolate Reductase
Enzyme.
Bioorganic Chemistry, 24, 10-18 (1996)
O. Tapia, J. Andrés y V. S. Safont
Transition structures in vacuo and the theory of
enzyme catalysis. Rubisco's catalytic mechanism: a paradigmatic case?.
Journal of Molecular
Structure THEOCHEM, 342, 131-140
(1995)
J. Andrés, V. S. Safont, J. B. L. Martins, A.
Beltrán y V. Moliner
AM1 and PM3 transition structure for the hydride
transfer. A model of reaction catalyzed by dihidrofolate reductase
Journal of Molecular
Structure THEOCHEM, 330, 411-416
(1995)
O. Tapia, J. Andrés y V. S. Safont
Theoretical Study of Transition Structures for
Intramolecular Hydrogen Transfer in Molecular Models Representing
D-Ribulose-1,5-Bisphosphate. A Possible Molecular Mechanism for the Enolization
Step in Rubisco.
Journal of Physical
Chemistry, 98, 4821-4830 (1994)
O. Tapia, J. Andrés y V. S. Safont
Enzyme Catalysis and Transition Structures in vacuo. Transition Structures for the
Enolization, Carboxylation and Oxygenation Reactions in
Ribulose-1,5-bisphosphate Carboxylase/Oxygenase Enzyme (Rubisco)
Journal
of Chemical Society Faraday Trans., 90,
2365-2374 (1994)
J. Andrés, V. Moliner y V. S. Safont
Theoretical Kinetic Isotope Effects for the
Hydride-transfer Step in Lactate Dehydrogenase
Journal
of the Chemical Society Faraday Trans., 90,
1703-1707 (1994)
J. Andrés, V. S. Safont, J. Queralt y O. Tapia
A Theoretical Study of the Singlet-Triplet
Energy Gap Dependence upon Rotation and Pyramidalization for 1,2-Dihydroxyethylene.
A Simple Model to Study the Enediol Moiety in Rubisco's Substrate
Journal of Physical
Chemistry, 97, 7888-7893 (1993)
J. Andrés, V. S. Safont y O. Tapia
Straining the double bond in
1,2-dihydroxyethylene. A simple theoretical model for the enediol moiety in
Rubisco's substrate and analogs
Chemical Physics Letters, 198, 515-520 (1992)
S. V. Luís, F. Gaviña, P. Ferrer, V. S. Safont,
M. C. Torres y M. I. Burguete
Non Concerted Pathways in the Generation of
Dehydroarenes by Thermal Decomposition of Diaryliodonium Carboxylates
Tetrahedron, 45, 6281-6296 (1989)
F. Gaviña, S. V. Luís, V. S. Safont, P. Ferrer y
A. M. Costero
Evidence for the Formation of 1,3- and 1,4-Dehydrobencenes in the
Thermal Decomposition of Diaryliodonium-Carboxylates
Tetrahedron Letters, 27, 4779-4782 (1986)
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