Listar QFA_Articles por autoría "bdfac627-a91a-45f6-b227-0b2163ab9d47"
Mostrando ítems 1-20 de 34
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A bonding evolution analysis for the thermal Claisen rearrangement: an experimental and theoretical exercise for testing the electron density flow
González Navarrete, Patricio; Andres, Juan; Safont Villarreal, Vicent Sixte Royal Society of Chemistry (2018)A comprehensive theoretical investigation of the thermal Claisen rearrangement of allyl vinyl ether (AVE) to allylacetaldehyde has been carried out. We present the use of the electron localization function (ELF) to monitor ... -
A bonding evolution theory study of the reaction between methylidyne radical, CH(X2Π), and cyclopentadiene, C5H6
Andres, Juan; Safont Villarreal, Vicent Sixte; Oliva, Mónica; Caster, Kacee; Goulay, Fabien Wiley (2022-02-01)In the present work, bonding evolution theory (BET) is applied to gain insight about the complex reaction between methylidyne radical, CH (X2 Π) and cyclopentadiene, C5H6. The novelty of this work is that all reaction ... -
A theoretical study on the decomposition mechanism of artemisinin
Moles Tena, Pamela; Oliva, Mónica; Safont Villarreal, Vicent Sixte Elsevier (2008-09)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 ... -
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
Moles Tena, Pamela; Oliva, Mónica; Sánchez González, Ángel; Safont Villarreal, Vicent Sixte American Chemical Society (2010)We report a theoretical study on the electronic and topological aspects of the reaction of dihydrated Fe(OH)2 with 6,7,8-trioxabicyclo[3.2.2]nonane, as a model for the reaction of heme with artemisinin. A comparison is ... -
Base-Free Catalytic Hydrogen Production from Formic Acid Mediated by a Cubane-Type Mo3S4 Cluster Hydride
Guillamón, Eva; Sorribes, Iván; Safont Villarreal, Vicent Sixte; Algarra, Andrés G.; Fernández-Trujillo, M. Jesús; Pedrajas Gual, Elena; Llusar, Rosa; García Basallote, Manuel American Chemical Society (2022-10-14)Formic acid (FA) dehydrogenation is an attractive process in the implementation of a hydrogen economy. To make this process greener and less costly, the interest nowadays is moving toward non-noble metal catalysts and ... -
Bifunctional W/NH Cuboidal Aminophosphino W3S4 Cluster Hydrides: The Puzzling Behaviour behind the Hydridic-Protonic Interplay
Guillamón, Eva; Beltrán Álvarez, Tomás Francisco; Safont Villarreal, Vicent Sixte; Castillo, Carmen E.; Algarra, Andrés G.; Fernández-Trujillo, M. Jesús; Pedrajas Gual, Elena; Pino Chamorro, Jose Angel; García Basallote, Manuel; Llusar, Rosa Wiley (2021-09-22)The novel [W3S4H3(edpp)3]+ (edpp=(2-aminoethyl)diphenylphosphine) (1+) cluster hydride with an acidic −NH2 functionality has been synthetized and studied. Its crystal structure shows the characteristic incomplete W3S4 ... -
C3-symmetry Mo3S4 aminophosphino clusters combining three sources of stereogenicity: stereocontrol directed by hydrogen bond interactions and ligand configuration
Llusar, Rosa; Safont Villarreal, Vicent Sixte; Feliz Rodríguez, Marta; Alfonso Padilla, Carmina Royal Society of Chemistry (2016)A diastereoselective synthesis of proline containing aminophosphino cubane-type Mo3S4 clusters, (P)-[Mo3S4Cl3((1S,2R)-PPro)3]Cl ((P)-[Mo-(SN,RC)]Cl) and (P)-[Mo3S4Cl3((1S,2S)-PPro)3]Cl ((P)-[Mo-(SN,SC)] Cl), has been ... -
Catalytic Hydrogenation of Azobenzene in the Presence of a Cuboidal Mo3S4 Cluster via an Uncommon Sulfur-Based H2 Activation Mechanism
Guillamón, Eva; Oliva, Mónica; Andres, Juan; Llusar, Rosa; Pedrajas Gual, Elena; Safont Villarreal, Vicent Sixte; Algarra, Andrés G.; García Basallote, Manuel American Chemical Society (2021)Azobenzene hydrogenation is catalyzed under moderate conditions by a cuboidal Mo3(μ3-S)(μ-S)3 diamino complex via a cluster catalysis mechanism. Dihydrogen activation by the molecular [Mo3(μ3-S)(μ-S)3Cl3(dmen)3]+ cluster ... -
Chemical structure and reactivity by means of quantum chemical topology analysis
Andres, Juan; Gracia, Lourdes; González Navarrete, Patricio; Safont Villarreal, Vicent Sixte Elsevier (2015-02)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 ... -
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)
Algarra, Andrés G.; Fernández-Trujillo, M. Jesús; Safont Villarreal, Vicent Sixte; Hernández Molina, Rita; García Basallote, Manuel Royal Society of Chemistry (2009)Kinetic and DFT studies have been carried out on the reaction of the [Mo3M’S4(H2O)10]4+ clusters (M’= Pd, Ni) with H3PO2 to form the [Mo3M’(pyr-H3PO2)S4(H2O)9]4+ complexes, in which the rare pyramidal form of H3PO2 is ... -
Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory
Andres, Juan; González Navarrete, Patricio; Safont Villarreal, Vicent Sixte; Silvi, Bernard Royal Society of Chemistry (2017)Despite the usefulness of curly arrows in chemistry, their relationship with real electron density flows is still imprecise, and even their direct connection to quantum chemistry is still controversial. The paradigmatic ... -
Deciphering the Curly Arrow Representation and Electron Flow for the 1,3-Dipolar Rearrangement between Acetonitrile Oxide and (1S,2R,4S)-2-Cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl Acetate Derivatives
ADJIEUFACK , Abel Idrice; Nana, Cyrille Nouhou; Ketcha-Mbadcam, Joseph; MBOUOMBOUO NDASSA, Ibrahim; Andres, Juan; Oliva, Mónica; Safont Villarreal, Vicent Sixte American Chemical Society (2020-09-08)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 ... -
Deciphering the molecular mechanism of intramolecular reactions from the perspective of bonding evolution theory
ADJIEUFACK , Abel Idrice; Andres, Juan; Oliva, Mónica; Safont Villarreal, Vicent Sixte MDPI (2022-06-28)The molecular mechanisms of three intramolecular rearrangements (I, the rearrangement of allyloxycycloheptatriene to yield tricyclic ketones; II, the cycloaddition of a nitrone-alkene to render two tricyclic isoxazolidines; ... -
Efficient (Z)-selective semihydrogenation of alkynes catalyzed by air-stable imidazolyl amino molybdenum cluster sulfides
Gutiérrez-Blanco, María; Guillamón, Eva; Safont Villarreal, Vicent Sixte; Algarra, Andrés G.; Fernández-Trujillo, M. Jesús; Junge, Henrik; García Basallote, Manuel; Llusar, Rosa; Beller, matthias Royal Society of Chemistry (2023-02-16)Imidazolyl amino cuboidal Mo3(μ3-S)(μ-S)3 clusters have been investigated as catalysts for the semihydrogenation of alkynes. For that purpose, three new air-stable cluster salts [Mo3S4Cl3(ImNH2)3]BF4 ([1]BF4), [Mo3S4Cl3( ... -
Electronic structure and rearrangements of anionic [ClMg (η2-O2C)]− and [ClMg (η2-CO2)]− complexes: a quantum chemical topology study
Oliva, Mónica; Safont Villarreal, Vicent Sixte; González Navarrete, Patricio; Andres, Juan Springer Verlag (2017)The electronic structure and rearrangements of anionic [ClMg(η2-O2C)] and [ClMg(η2- CO2)]- complexes have been elucidated by the combined use of bonding evolution theory (BET), quantum theory of atoms in molecules (QTAIM) ... -
Exploring the Mechanism of the Intramolecular Diels–Alder Reaction of (2E,4Z,6Z)-2(allyloxy)cycloocta-2,4,6-trien-1-one Using Bonding Evolution Theory
Adjieufack, Abel Idrice; Moto Ongagna , Jean; Essomba, Jean Serge; Ewonkem, Monique; Oliva, Mónica; Safont Villarreal, Vicent Sixte; Andres, Juan MDPI (2023)In the present work, the bond breaking/forming events along the intramolecular Diels–Alder (IMDA) reaction of (2E,4Z,6Z)-2(allyloxy)cycloocta-2,4,6-trien-1-one have been revealed within bonding evolution theory (BET) at ... -
How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones
ADJIEUFACK , Abel Idrice; MARAF, MBAH BAKE; Joseph, KETCHA MBADCAM; MBOUOMBOUO NDASSA, Ibrahim; Andres, Juan; Oliva, Mónica; Safont Villarreal, Vicent Sixte Wiley (2019-05-29)In the present work, the electron density flows involved throughout the progress of the four reaction pathways associated with the intramolecular [3 + 2] cycloaddition of cyclic nitrones Z-1 and E-1 are analyzed using ... -
Inquiry of the electron density transfers in chemical Q1 Q2 reactions: a complete reaction path for the denitrogenation process of 2,3-diazabicyclo- [2.2.1]hept-2-ene derivatives
Safont Villarreal, Vicent Sixte; González-Navarrete, Patricio; Oliva, Mónica; Andres, Juan Royal Society of Chemistry (2015)A detailed study on all stages associated with the reaction mechanisms for the denitrogenation of 2,3-diazabicyclo[2.2.1]hept-2-ene derivatives (DBX, with X substituents at the methano-bridge carbon atom, X = H and OH) ... -
Mechanism of the catalytic gas-phase aldehyde production from trinuclear W3S4 complexes bearing W-OEt groups
Beltrán Álvarez, Tomás Francisco; Feliz Rodríguez, Marta; Llusar, Rosa; Safont Villarreal, Vicent Sixte; Vicent Barrera, Cristian Elsevier (2011)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 ... -
Mechanism of the Catalytic Hydrodefluorination of Pentafluoropyridine by Group Six Triangular Cluster Hydrides Containing Phosphines: A Combined Experimental and Theoretical Study
Feliz Rodríguez, Marta; Beltrán Álvarez, Tomás Francisco; Llusar, Rosa; Mata Martínez, Jose A; Safont Villarreal, Vicent Sixte American Chemical Society (2010-12-21)The catalytic hydrodefluorination (HDF) of pentafluoropyridine in the presence of arylsilanes is catalyzed by the tungsten and molybdenum(IV) cluster hydrides of formula [M3S4H3(dmpe)3]+, W-1+ for M = W and Mo-1+ for M = ...