Universidad de Granada - José Antonio Dobado Jiménez

| GMDM's Research Group | Publications (Articles) |

List of Publications (Articles)
1993 J.A. Dobado and J. Molina "Ab initio Molecular Orbital Calculation of the Hydrogen Peroxide Dimer. Study of Basis Set Superposition Error." Journal of Physical Chemistry 97, 7499-7504, (1993). (reprint request) A.M. Gil Serrano, G. Franco-Rodríguez, I. González-Jiménez, P. Tejero-Mateo, J. Molina, J.A. Dobado, M. Megías and M.J. Romero "The structure and molecular mechanics calculations of the cyclic (1->2)-ß-D-glucan secreted by Rhizobium tropici CIAT 899" Journal of Molecular Structure 301, 211-226, (1993). (reprint request) 1994 J.A. Dobado, J. Molina and M. Rodríguez Espinosa "A comparative molecular mechanics, semiempirical and ab initio study of saturated five-membered rings" Journal of Molecular Structure (Theochem) 303, 205-212, (1994). (reprint request) J.A. Dobado and J. Molina "Ab initio Calculation of the Hydrogen Peroxide-Hydrogen Halide Complexes (HOOH···HX, X = F, Cl)" Journal of Physical Chemistry 98, 7819-7822, (1994). (reprint request) J.A. Dobado and J. Molina "Ab initio Molecular Orbital Study of the Hydrogen Peroxide-Water Complex (HOOH···H₂O)" Journal of Physical Chemistry 98, 1819-1825, (1994). (reprint request) 1996 J.A. Dobado and M. Nonella "MRCI Calculations of the Ground and Excited State Potential Energy Surfaces of the 2,4-Pentadien-1-iminium Cation." Journal of Physical Chemistry 100, 18282-18288, (1996). (reprint request) J. Cobo, M. Melguizo, M. Nogueras, A. Sanchez, J.A. Dobado and M. Nonella "A Theoretical Investigation on the Reactivity of 6-amino-3-methylpyrimidin-4(3H)-ones Towards DMAD. Tandem Diels-Alder Retro Diels-Alder (DA/RDA) Reaction." Tetrahedron 52, 13721-13732, (1996) (reprint request) 1998 J.A. Dobado, J. Molina and D. Portal Olea "Ab initio Molecular Study of the Hydrogen Peroxide. Application of Density Functional Methods." Journal of Molecular Structure (Theochem), 433, 181-192, (1998). (reprint request) G.Jany, M. Gustafsson, T. Repo, E. Aitola, J.A. Dobado, M. Klinga and M. Leskelä "para-Fluor benzyl substituted bis(indenyl) metallocenes as catalyst precursors in ethylene polimerization." Journal of Organometallic Chemistry, 553, 173-178, (1998). (reprint request) J.A. Dobado, J. Molina and D. Portal "A Theoretical Study on the Urea-Hydrogen Peroxide 1:1 Complexes. " Journal of Physical Chemistry A, 102, 778-784, (1998). (reprint request) J.A. Dobado, H. Martínez-García, J. Molina and M.R. Sundberg "Chemical Bonding in Hypervalent Molecules Revised. Application of the Atoms in Molecules Theory to Y₃X and Y₃XZ (Y=H or CH₃; X=N,P or As; Z=O or S) Compounds." Journal of the American Chemical Society, 120, 8461-8471, (1998). (reprint request), {supporting information} 1999 J.A. Dobado, R. Uggla, M.R. Sundberg, J. Molina "On the bonding isomerism in three-co-ordinated copper(I) thiocyanates." Journal of the Chemical Society-Dalton Transactions, 489-496, (1999). (reprint request) J.A. Dobado, H. Martínez-García, J. Molina and M.R. Sundberg "Chemical Bonding in Hypervalent Molecules Revised. 2. Application of the Atoms in Molecules Theory to Y₂XZ and Y₂XZ₂ (Y = H, F, CH₃; X = O, S, Se; Z = O, S) Compounds." Journal of the American Chemical Society, 121, 3156-3164, (1999). (reprint request), {supporting information} J.A. Dobado and J. Molina "Adenine-Hydrogen Peroxide System. DFT and MP2 Investigation." Journal of Physical Chemistry A, 103, 4755-4761, (1999). (reprint request), {supporting information} M.C. Daza, J.A. Dobado, J. Molina, P. Salvador, M. Duran, J.L. Villaveces "Basis Set Superposition Error-Counterpoise Corrected Potential Energy Surfaces. Application to Hydrogen PeroxideX (X = F^-, Cl^-, Br^-, Li⁺, Na⁺) Complexes." Journal of Chemical Physics, 110, 11806-11813, (1999). (reprint request) J. El-Bahraoui, J.A. Dobado, J. Molina "Metal-Metal Closed-Shell Interaction in M₂X₂ ( M = Ag, Cu; X = Cl, Br, I ) and Related Compounds [Ag₂Br₂](PH₃)₃ and [Cu₂Cl₂](PH₃)₂ . An RHF, MP2 and DFT Study ." Journal of Molecular Structure (Theochem), 493, 249-257, (1999). (reprint request) J.A. Dobado, H. Martínez-García, J. Molina "Theoretical Bonding Description of Alkylidene Chalcogen (O, S, Se) Difluorides (H₂C=XF₂): Planar versus Bent Conformations" Inorganic Chemistry, 38, 6257-6260, (1999). (reprint request) 2000 J.A. Dobado, H. Martínez-García, J. Molina and M.R. Sundberg "Chemical Bonding in Hypervalent Molecules Revised. 3. Application of the Atoms in Molecules Theory to Y₃X-CH₂ (X = N, P or As; Y = H or F) and H₂X-CH₂ (X = O, S or Se) Ylides." Journal of the American Chemical Society, 122 1144-1149, (2000). (reprint request) {supporting information} R. El-Bergmi, J.A. Dobado, D. Portal, J. Molina "Stabilization in Neutral Bicyclic Sulfoxide Compounds" Journal of Computational Chemistry, 21, 322-327, (2000). (reprint request) J.A. Dobado, H. Martínez-García, J. Molina and M.R. Sundberg " "N-O and P-O bond nature in hypervalent compounds: is Bader analysis basis set and geometry independent?" Quantum Systems in Chemistry and Physics, Vol. 2: Advanced Problems and Complex Systems, Kluwer Academic Publishers: Dordrecht, A. Hern?dez-Laguna, J. Maruani, R. McWeeny and S. Wilson (eds.), pp. 337-353 (February, 2000), ISBN 0-7923-5970-4. (reprint request) A. García-Granados, J. Dueñas, J.N. Moliz, A. Parra, F.L. Pérez, J.A. Dobado and J. Molina "Semi-synthesis of Triterpene A-Ring Derivatives from Oleanolic and Maslinic Acids. Theoretical and Experimental ¹³C Chemical Shifts" Journal of Chemical Research (S), 56-57, (2000). (reprint request) Journal of Chemical Research (M), 0326-0339, (2000). (reprint request) J.A. Dobado, J. Molina, R. Uggla and M.R. Sundberg "Multiple bonding in four-coordinated titanium(IV) compounds" Inorganic Chemistry, 39, 2831-2836, (2000). (reprint request) M.C. Daza, J.A. Dobado, J. Molina and J.L. Villaveces "Structure and bonding of H₂O₂X complexes with (X = NO⁺, CN^-, HCN, HNC, CO)" Physical Chemistry Chemical Physics, 2, 4089-4094, (2000). (reprint request) A. García-Granados, J. Dueñas, E. Melguizo, J.N. Moliz, A. Parra, F.L. Pérez, J.A. Dobado and J. Molina "Semisynthesis of Triterpene A-Ring Derivatives from Oleanolic and Maslinic Acids. Part II. Theoretical and Experimental ¹³C Chemical Shifts" Journal of Chemical Research (S), 211-212, (2000). (reprint request) Journal of Chemical Research (M), 0653-0670, (2000). (reprint request) J.A. Dobado, S. Grigoleit and J. Molina "Theoretical Characterization of 5-oxo, 7-oxo and 5-oxo-7-amino [1,2,4]-Triazolo[1,5-a]Pyrimidines" Journal of the Chemical Society-Perkin Transactions 2, 1675-1680, (2000). (reprint request) J. Molina, R. El Bergmi, J.A. Dobado and D. Portal "On the Aromaticity an Meisenheimer Rearrangement of Strained Heterocyclic Amine, Phosphine and Arsine Oxides" Journal of Organic Chemistry, 65, 8574-8581, (2000). (reprint request), {supporting information} A. García-Granados, E. Melguizo, A. Parra, Y. Simeó B. Viseras J.A. Dobado, J. Molina and J.M. Arias "Regioselective Enzymatic Acylations of Polyhydroxylated Eudesmanes: Semisynthesis, Theoretical Calculations and Biotransformation of Cyclic Sulfites" Journal of Organic Chemistry, 65, 8214-8223, (2000). (reprint request), {supporting information} 2001 J. Molina and J.A. Dobado "The three-center-four-electron (3c-4e) bond nature revisited. An atoms-in-molecules theory (AIM) and ELF study" Theoretical Chemistry Accounts, 105, 328-337, (2001). (reprint request) J. Molina, J.A. Dobado, G.L. Heard, R.F.W. Bader and M.R. Sundberg "Recognizing A Triple Bond Between Main Group Atoms" Theoretical Chemistry Accounts, 105, 365-373, (2001). (reprint request) 2002 J. Molina, J.A. Dobado, M.C. Daza and J.L. Villaveces "Structure and bonding of weak hydrogen peroxide complexes" Journal of Molecular Structure (Theochem), 580, 117-126, (2002). (reprint request) M. Abul-Haj, M. Quirós, J.M. Salas, J.A. Dobado, J. Molina, M.G. Basallote and M.A. Máñez "Structurally different dinuclear copper(II) complexes with the same triazolopyrimidine bridging ligand" European Journal of Inorganic Chemistry, 811-818, (2002). (reprint request) J. Molina, J.A. Dobado and S. Melchor " Structural and electronic effects of the interaction of metal cations with benzene" Journal of Molecular Structure (Theochem), 589-590, 337-347 (2002). (reprint request) 2003 S. Melchor, J.A. Dobado, J.A. Larsson, J.C. Greer "Bonding of Atomic Phosphorus to Polycyclic Hydrocarbons and Curved Graphitic Surfaces." Journal of the American Chemical Society, 125, 2301-2306 (2003). (reprint request) A. García-Granados, P.E. López, E. Melguizo, J.N. Moliz, A. Parra, Y. Simeó J.A. Dobado "Epoxides, Cyclic Sulfites and Sulfate from Natural Pentacyclic Triterpenoids: Theoretical Calculations and Chemical Transformations." Journal of Organic Chemistry, 68, 4833-4844 (2003). (reprint request), {supporting information}, {cif file} 2004 J.A. Dobado, N. Benkadour, S. Melchor, D. Portal "Structure and Theoretical NMR Chemical Shifts of Modified Cyclodextrins." Journal of Molecular Structure (THEOCHEM), 672, 127-134 (2004). (reprint request) S. Melchor, J.A. Dobado "CoNTub: an algorithm for connecting two arbitrary carbon nanotubes." Journal of Chemical Information and Computer Sciences, 44, 1639-1646 (2004). (reprint request), link to CoNTub free software A. Sánchez González, H. Martínez García, S. Melchor, J.A. Dobado "Chemical Bonding to N, P and As in Ylides and their Boron Analogs." Journal of Physical Chemistry A, 108, 9188-9195 (2004). (reprint request), {supporting information} 2005 I. Vidal, S. Melchor, J.A. Dobado "On the nature of metal-carbon bonding: AIM and ELF analyses of MCH_n (n=1-3) compounds containing early transition metals." Journal of Physical Chemistry A, 109, 7500-7508 (2005). (reprint request), {supporting information} 2006 A. Aguirre-Valderrama, J.A. Dobado "Conformational Analysis of Thiosugars. Theoretical NMR Chemical Shifts and ³J_H,H Coupling Constants of 5-Thio-Pyranose Monosaccharides." Journal of Carbohydrate Chemistry, 25, 557-594 (2006). (reprint request), {supporting information} I. Vidal, S. Melchor, I. Alkorta, J. Elguero, M.R. Sundberg, J.A. Dobado "On the Existence of β-Agostic Bonds: Bonding Analyses of Titanium Alkyl Complexes" Organometallics, 25, 5638-6547 (2006). (reprint request), {supporting information} 2008 I. Vidal, S. Melchor, J.A. Dobado "Evidences of an Unexpectedly Long C-C bond (>2.7 A) in 1,3-Metalladiyne Complexes [Cp₂MCCR]₂ (M = Ti, Zr): QTAIM and ELF Analyses" Journal of Physical Chemistry A, 112, 3414-3423 (2008). (reprint request), {supporting information} F.J. Martín-Martínez, S. Melchor, J.A. Dobado "Clar-Kekulé structuring in armchair carbon nanotubes" Organic Letters, 10, 1991-1993 (2008). (reprint request), {supporting information} M.A. Galindo, A. Houlton, W. Clegg, R.W. Harrington, J. Dobado, F. Santoyo-Gonzalez, F. Linares, M.A. Romero and J.A.R. Navarro "Electrochemically and photochemically active Palladium(II) heterotopic metallacalix[3]arenes" Chemical Communications, , in press (2008). (reprint request), {supporting information} A. Aguirre-Valderrama, J.A. Dobado "CAL3JHH: a Java program to calculate the vicinal coupling constants (³J_H;H) of organic molecules" Journal of Computer-Aided Molecular Design, , in press (2008). (reprint request), {supporting information} link to CAL3JHH free software 2009 I. Alkorta, F. Blanco, J. Elguero, J.A. Dobado, S. Melchor Ferrer, I. Vidal "Carbon...Carbon Weak Interactions" Journal of Physical Chemistry A, 113, 8387-8393 (2009). (reprint request) 2010 H.R. Diéguez, A. Lopez, V. Domingo, J.F. Arteaga, J.A. Dobado, M.M. Herrador, J.F. Quilez del Moral, A.F. Barrero "Weakening C-O Bonds: Ti(III), a New Reagent for Alcohol Deoxygenation and Carbonyl Coupling Olefination" Journal of the American Chemical Society, 132, 254-259 (2010). (reprint request) B. Ritz, H. Heller, A. Myalitsin, A. Kornowski, F.J. Martín-Martínez, S. Melchor, J.A. Dobado, B. Hernandez-Juarez, H. Weller, C. Klinke "Reversible attachment of platinum alloy nanoparticles to non-functionalized carbon nanotubes" ACS Nano, 4, 2438-2444 (2010). (reprint request) F.G. Calvo-Flores, J.A. Dobado "Lignin as renewable raw material" ChemSusChem, 3, 1227-1235 (2010). (reprint request) F.J. Martín-Martinez, S. Melchor, J.A. Dobado "Causes of energy destabilization in carbon nanotubes with topological defects" Theoretical Chemistry Accounts (Published as part of the special issue celebrating theoretical and computational chemistry in Spain.), 128, 445-456, (2010). (reprint request) 2011 E. Tylianakis, G.K. Dimitrakakis, S. Melchor Ferrer, J.A. Dobado, G.E. Froudakis "Porous Nanotube Network: A novel 3-D nanostructured material with enhanced hydrogen storage capacity" Chemical Communications, 47, 2303-2305, (2011). (reprint request) J.A. Dobado, J.C. Gómez-Tamayo, F.G. Calvo-Flores, H. Martínez-García, W. Cardona, B. Weiss-López, O. Ramírez-Rodríguez, H. Pessoa-Mahana, R. Araya-Maturana "NMR assignment in regioisomeric hydroquinones" Magnetic Resonance in Chemistry, 49, 358-365 (2011). (reprint request) C. Pérez Morales, J. Catalan, V. Domingo, J.A. Dobado, J. González Delgado, M.M. Herrador, J.F. Quilez del Moral, A. Barrero "Protecting-Group-Free Synthesis of Chokols" Journal of Organic Chemistry, 76, 2494-2501 (2011). (reprint request) S. Melchor, F.J. Martin-Martinez, J.A. Dobado "CoNTub v2.0 - algorithms for constructing C3-symmetric models of three-nanotube junctions" Journal of Chemical Information and Modeling, 51, 1492-1505 (2011). (reprint request) F.J. Martin-Martinez, S. Melchor, J.A. Dobado "Edge effects, electronic arrangement, and aromaticity patterns on finite-length carbon nanotubes" Physical Chemistry Chemical Physics, PCCP, 13, 12844-12857 (2011). (reprint request) A. Sánchez-González, S. Melchor, J.A. Dobado, B. Silvi, J. Andrés "N, P and As ylides and aza- and arsa-Wittig reactions from topological analyses of electron density" Journal of Physical Chemistry A, 115, 8316-8326 (2011). (reprint request) A.B. Caballero, J.K. Vieth, A. Rodríguez-Diéguez, I. Vidal, J.A. Dobado, J.M. Salas, C. Janiak "Dinuclear Silver(I) Complexes for the Design of Metal-Ligand Networks Based on Triazolopyrimidines" Dalton Transactions, 40, 11845-11855 (2011). (reprint request) A.B. Caballero, A. Rodríguez-Diéguez, I. Vidal, J.A. Dobado, O. Castillo, L. Lezama, J.M. Salas "Insights on the binding ability of a new adenine analog: 7-amine-1,2,4-triazolo[1,5-a]pyrimidine. Synthesis and magnetic study of the first copper(II) complexes" Dalton Transactions, 41, 1755-1764 (2011). (reprint request) (DOI: 10.1039/C1DT11385B) 2013 A. Domínguez-Martín, D. Choquesillo-Lazarte, J.A. Dobado, I. Vidal Daza, L. Lezama, J.M. González-Pérez, A. Castineiras, J. Niclós-Gutiérrez "From 7-azaindole to adenine: molecular recognition aspects on mixed-ligand Cu(II) complexes with deaza-adenine ligands" Dalton Transactions, 42, 1916-1925 (2013). (reprint request) (DOI: 10.1039/c2dt32191b) A. Domínguez-Martín, D. Choquesillo-Lazarte, J.A. Dobado, H. Martinez, L. Lezama, J.M. González-Pérez, A. Castineiras, J. Niclós-Gutiérrez "Structural consequences of the N7 and C8 translocation on the metal binding behavior of adenine" Inorganic Chemistry, 52, 1916-1925 (2013). (DOI: 10.1021/ic302147u) 2014 E. Tylianakis, G.K. Dimitrakakis, F.J. Martin-Martinez, S. Melchor, J.A. Dobado, E. Klontzas, G.E. Froudakis "Designing novel nanoporous architectures of carbon nanotubes for hydrogen storage" International Journal of Hydrogen Energy, 39, 9825-9829 (2014). (DOI: 10.1016/j.ijhydene.2014.03.011) M. Molina-Espíritu, R.O. Esquivel, M. Kohout, J.C. Angulo, J.A. Dobado, J.S. Dehesa, S. López Rosa, C. Soriano-Correa "Insight into the informational-structure behavior of the Diels-Alder reaction of cyclopentadiene and maleic anhydride" Journal of Molecular Modeling, 20, 2361 (2014). (DOI: 10.1007/s00894-014-2361-y) H. Gomez-Machuca, C. Quiroga-Campano, C. Jullian, J.R. de la Fuente, H. Pessoa-Mahana, C.A. Escobar, J.A. Dobado, C. Saitz "Study by fluorescence of calix[4]arenes bearing heterocycles with anions: Highly selective detection of iodide" Journal of inclusion phenomena and macrocyclic chemistry, 80, 369-375 (2014). (DOI: 10.1007/s10847-014-0418-2) 2016 A. Sánchez-González, J.A. Dobado, M. Torneiro "A computational study of bulk porous two-dimensional polymers related to graphyne" Physical Chemistry Chemical Physics, 18, 21305-21314 (2016). (DOI: 10.1039/C6CP02511K) 2017 A. Sánchez-González, F.J. Martin-Martinez, J.A. Dobado "The role of weak interactions in lignin polymerization" Journal of Molecular Modeling, 23, 80 (2017). (DOI: 10.1007/s00894-017-3257-4) 2018 J.M. Méndez-Arriaga, C.R. Maldonado, J.A. Dobado, M.A. Galindo "Silver(I)-mediated base pairs in DNA sequences containing 7-Deazaguanine/Cytosine: Towards DNA with entirely metallated Watson-Crick base pairs" Chemistry - A European Journal, 24, 4583–4589 (2018). (DOI: 10.1002/chem.201705131) F.G. Calvo-Flores, M.J. Monteagudo-Arrebola, J.A. Dobado, J. Isac-García "Green and Bio-Based Solvent" Topics in Current Chemistry, 376, 18 (2018). (DOI: 10.1007/s41061-018-0191-6) 2020 F.J. Martin-Martinez, J.A. Dobado, A. Sanchez-Gonzalez, D. López Barreiro, M.J. Buehler "Multiscale Modeling of Lignocellulosic Biomass" Handbook of Materials Modeling: Applications: Current and Emerging Materials (Springer International Publishing), 1627-1648 (2020). (DOI: 10.1007/978-3-319-44680-6_87) M.J. Arroyo, M.M. Erenas, I. de Orbe-Paya, K. Cantrell, J.A. Dobado, P. Ballester, P. Blondeau, A. Salinas-Castillo, L.F. Capitán-Vallvey "Thread based microfluidic platform for urinary creatinine analysis" Sensors and Actuators B: Chemical, 305, 127407 (2020). (DOI: 10.1016/j.snb.2019.127407) A. Domínguez-Martín, S. Galli, J.A. Dobado, A. Pérez-Romero, M.A. Galindo "Comparative Structural Study of Metal-Mediated Base Pairs Formed outside and inside DNA Molecules" Inorganic Chemistry, 59, 9325-9338 (2020). (DOI: 10.1021/acs.inorgchem.0c01210) 2021 A. Pérez-Romero, A. Domínguez-Martín, S. Galli, N. Santamaría-Díaz, O. Palacios, J.A. Dobado, M. Nyman, M.A. Galindo "Single-stranded DNA as supramolecular template for one-dimensional palladium(II) arrays" Angewandte Chemie International Edition, , en prensa (2021). (DOI: 10.1002/ange.202015554)
Imprimir esta página \| Inicio

| Química Orgánica Teórica (clases) | Teaching (QUIORED project) |

Web optimizada para navegadores de versión 5.0 o superior. Resolución mínima: 800 x 600 píxeles