Listar por autoría "09a36d69-4635-46cb-87bd-5cd578384c81"
Mostrando ítems 1-15 de 15
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An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions
Polo Ortiz, Victoriano; González Navarrete, Patricio; Silvi, Bernard; Andres, Juan Springer Verlag (2008)A set of four reactions, XCH3+X− (X=F, Cl, Br) and ClSiH3+Cl−, is investigated by means of the joint use of the electron localization function (ELF) and catastrophe theory (CT) analysis in order to obtain newinsights ... -
Combined 13C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
de Lazaro, Sergio Ricardo; Ramos Campos, Francinete; Rodrigues-Fo, Edson; Barison, Andersson; Daolio, Cristina; Ferreira, Antonio G.; Polo Ortiz, Victoriano; Longo, Elson; Andres, Juan Wiley (2008)Structural characterization by NMR spectroscopy and DFT calculations was performed for two dimeric naphtho-γ-pyrones, the polyketides Aurasperone A and Fonsecinone A. Experimental data (13C NMR chemical shifts and interatomic ... -
Cubane-type Mo3FeS44+,5+ complexes containing outer diphosphane ligands: ligand substitution reactions, spectroscopic studies, and electronic structure
Llusar, Rosa; Sorribes, Iván; Vicent Barrera, Cristian; Waerenborgh, Joao C.; Lloret Pastor, Francesc; Polo Ortiz, Victoriano American Chemical Society (2012-10)A general protocol to access Mo3FeS44+ clusters selectively modified at the Fe coordination site is presented starting from the all-chlorine Mo3(FeCl)S4(dmpe)3Cl3 (1) [dmpe = 1,2-bis(dimethylphosphane-ethane)] cluster and ... -
Describing the molecular mechanism of organic reactions by using topological analysis of electronic localization function
Andres, Juan; Berski, Slawomir; Domingo, Luis R.; Polo Ortiz, Victoriano; Silvi, Bernard Bentham Science Publishers (2011)Here, we provide an essay on the analysis of the reaction mechanism at the molecular level; in particular, the evolution of the electron pair, as it is provided by the ELF, is used to decribe the reaction pathway. Then, ... -
Halogen Bonding Interactions of sym-Triiodotrifluorobenzene with Halide Anions: A Combined Structural and Theoretical Study
Triguero Bascuñán, Sonia; Llusar, Rosa; Polo Ortiz, Victoriano; Fourmigué, Marc American Chemical Society (2008-06)Cocrystallization of 1,3,5-trifluoro-2,4,6-triiodobenzene (sym-TFTIB) with nBu4NX or Ph4PX (X = Cl−, Br−) afforded the 1:1 complex salts formulated as (sym-TFTIB)(nBu4NCl), (sym-TFTIB)(nBu4NBr), (sym-TFTIB)(Ph4PCl)(H2O)0.5 ... -
Heterometallic Cuboidal Clusters M3M‘Q4 (M = Mo, W; M‘= Sn, Pb, As, Sb; Q = S, Se): From Coordination Compounds to Supramolecular Adducts
Hernández Molina, Rita; Kalinina, Irina V.; Abramov, Pavel A.; Sokolov, Maxim; Virovets, Alexander V.; González Platas, Javier; Llusar, Rosa; Polo Ortiz, Victoriano; Vicent Barrera, Cristian; Fedin, Vladimir P. American Chemical Society (2008)Reactions of the incomplete cuboidal clusters [M3Q4(acac)3(py)3]+ (M = Mo, W; Q = S, Se) with group 14 and 15 metal complexes with the s2p0 electronic configuration (AsPh3, SbPh3, SbCl3, SbI3, PbI3-, SnCl3-) led to heterometal ... -
Hybrid Organic/Inorganic Complexes Based on Electroactive Tetrathiafulvalene-Functionalized Diphosphanes Tethered to C3-Symmetrized Mo3Q4 (Q = S, Se) Clusters
Avarvari, Narcís; Kiracki, Kaplan; Llusar, Rosa; Polo Ortiz, Victoriano; Sorribes, Iván; Vicent Barrera, Cristian American Chemical Society (2010)A two-step procedure for the preparation of hybrid complexes based on electroactive tetrathiafulvalene (TTF)- functionalized o-P2 diphosphanes (o-P2 = 3,4-dimethyl-3,4-bis(diphenylphosphino)tetrathiafulvalene) and inorganic ... -
Olefin Epoxidation by Molybdenum Peroxo Compound: Molecular Mechanism Characterized by the Electron Localization Function and Catastrophe Theory
Berski, Slawomir; Ronil Sensato, Fabricio; Polo Ortiz, Victoriano; Andres, Juan; Safont Villarreal, Vicent Sixte ACS (2011-02)The oxygen atom transfer reaction from the Mimoun-type complex MoO(η2-O2)2OPH3 to ethylene C2H4 affording oxirane C2H4O has been investigated within the framework of the Bonding Evolution Theory in which the corresponding ... -
Synthesis and Molecular and Electronic Structures of a Series of Mo3CoSe4 Cluster Complexes with Three Different Metal Electron Populations
Alberola Catalán, Antonio; Llusar, Rosa; Vicent Barrera, Cristian; Andres, Juan; Polo Ortiz, Victoriano; Gómez García, Carlos J. American Chemical Society (2008-03)The synthesis, crystal structure, and magnetic properties of [Mo3(CoCO)Se4(dmpe)3Cl3] (1), [Mo3(CoCl)Se4(dmpe)3Cl3] (2), and [Mo3(CoCl)Se4(dmpe)3Cl3](TCNQ) ([2](TCNQ)) (dmpe = 1,2-bis(dimethylphosphanyl)ethane; TCNQ = ... -
Synthesis and structure of a paramagnetic Mo3S4 incomplete cuboidal cluster with seven cluster skeletal electrons
Petrov, Pavel A.; Naumov, Dmitry Yu; Llusar, Rosa; Gómez García, Carlos J.; Polo Ortiz, Victoriano; Konchenko, Sergey N. Royal Society of Chemistry (2012-08)The electron precise incomplete cuboidal complex [Mo3S4(dppe)3Br3]Br (1a) with 6 cluster skeletal electrons (CSE) and its halogen-mixed analogue [Mo3S4(dppe)3(Br,Cl)3](Br,Cl) (1b) can be smoothly reduced to the paramagnetic ... -
Synthesis, molecular and electronic structure of an incomplete cuboidal Re3S4 cluster with an anusual quadruplet ground state
Llusar, Rosa; Petrov, Pavel A.; Virovets, Alexander V.; Bogomyakov, Artem S.; Gómez García, Carlos J.; Polo Ortiz, Victoriano; Konchenko, Sergey N. The Royal Society of Chemistry (2012-01)A Re(IV) cluster complex [Re3(μ3-S)(μ-S)3(dppe)3Br3]+ with nine cluster skeletal electrons (CSE) and a quadruplet ground state has been prepared by treatment of [Re3S7Br6]Br with 1,2-bis(diphenylphosphino)ethane (dppe) in MeCN. -
Theoretical study on the reaction mechanism of VO2 + with propyne in gas phase
Gracia, Lourdes; Polo Ortiz, Victoriano; Sambrano, Julio; Andres, Juan American Chemical Society (2008-02)Possible molecular mechanisms of the gas-phase ion/molecule reaction of VO2+ in its lowest singlet and triplet states (1A1/3A‘ ‘) with propyne have been investigated theoretically by density functional theory (DFT) methods. ... -
Towards understanding of magnetic interactions within a series of tetrathiafulvalene- conjugated- verdazyl diradical cation system: a density funtional theory study
Andres, Juan; Anthony, Jennifer; Pilkington, Melanie; Polo Ortiz, Victoriano; Alberola Catalán, Antonio Royal Society of Chemistry (2008)The intramolecular magnetic exchange coupling constants (J) for a series of tetrathiafulvalene (TTF) and verdazyl diradical cations connected by a range of p conjugated linkers have been investigated by means of methodology ... -
Trinuclear Mo3S7 Clusters Coordinated to Dithiolate or Diselenolate Ligands and Their Use in the Preparation of Magnetic Single Component Molecular Conductors
Llusar, Rosa; Triguero Bascuñán, Sonia; Polo Ortiz, Victoriano; Vicent Barrera, Cristian; Gómez García, Carlos J.; Jeannin, Olivier; Fourmigué, Marc American Chemical Society (2008-09)A general route for the preparation of a series of dianionic Mo3S7 cluster complexes bearing dithiolate or diselenolate ligands, namely, [Mo3S7L3]2− (where L = tfd (bis(trifluoromethyl)-1,2-dithiolate) (42−), bdt ... -
Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology
Polo Ortiz, Victoriano; Andres, Juan; Berski, Slawomir; Domingo, Luis R.; Silvi, Bernard American Chemical Society (2008)Thomʼs catastrophe theory applied to the evolution of the topology of the electron localization function (ELF) gradient field constitutes a way to rationalize the reorganization of electron pairing and a powerful tool for ...