Publicaciones Individuales: 1 L. Sánchez, M. Sierra, N. Martín, A. J. Myles, T. J. Dale, J. Rebek, Jr., W. Seitz, D. M. Guldi “Exceptionally Strong Electronic Communication through Hydrogen Bonds in

Porphyrin–C60Pairs” Angew. Chem. Int. Ed., 45, 4637, (2006) 2 O. Lukoyanova, C.M. Cardona, M. Altable, S. Filippone, Á. Martín Domenech, N. Martín, L. Echegoyen “Selective Electrochemical Retro-Cycloaddition Reaction of Pyrrolidinofullerenes” Angew. Chem. Int. Ed., 45, 7430, (2006) 3 F. Giacalone, N. Martín “Fullerene Polymers: Synthesis and Properties” Chem. Rev., 106, 5136 (2006). 4 N. Martín, “New challenges in fullerene chemistry” Chem. Commun., 2093 (2006). 5 C. Atienza, N. Martín, M. Wielopolski, N. Haworth, T. Clarkc, D. M. Guldi “Tuning electron transfer through p-phenyleneethynylene molecular wires” Chem. Commun., 3202 (2006). 6 I. Alkorta, K. Zborowski, J. Elguero “Self-aggregation as a source of chiral discrimination” Chem. Phys. Lett. 427, 289-294 (2006). 7 I. Alkorta, J. Elguero “Theoretical study of the bond energy in n-silanes and n-germanes: Comparison with n-alkanes” Chem. Phys. Lett. 429, 58-61 (2006). 8 M. Sierra, M.A Herranz, S. Zhang, L. Sánchez, N. Martín, L. Echegoyen. “Self-Assembly of

C60 π-Extended Tetrathiafulvalene (exTTF) Dyads on Gold Surfaces.” Langmuir, 22, 10619 (2006). 9 M.A. Herranz, N. Martín, S. Campidelli, M. Prato, G. Brehm, D.M. Guldi “Efficient Electrón Transfer in Tetrathiafulvalene Modified Single-Walled Carbon Nanotubes” Angew. Chem. Int. Ed., 45, 4478 (2006). 10 C. Trujillo, A. M. Lamsabhi, O. Mó, and M. Yáñez, “The reactions of F+(3P) and F+(1D) with silicon oxide. Possibility of spin-forbidden processes” J. Phys. Chem. A. 110, 7130 (2006) 11 J.F. Gal, P.C. Maria, O. Mó, M. Yáñez and D. Kuck. “Gaseous Complexes between Lithium Cation and Diphenylalkanes. The Pincer Effect.” Chemistry Eur. J. 12, 7676 (2006) 12 A. Luna, O. Mó, M. Yáñez J.F. Gal, P.C. Maria, and J.C. Guillemin. “Gas-phase protonation and deprotonation of acrylonitrile derivatives N≡C-CH=CH-X (X= CH3, NH2, PH2, SiH3).” Chemistry Eur. J. 12, 9254 (2006) 13 I. Alkorta, J. Elguero, K. Zborowski “Chiral Recognition in Diaziridine Clusters and the Problem of Racemization Waves “J. Phys. Chem. A 111, 1096 – 1103 (2007). 14 K. Zborowski, I. Alkorta, J. Elguero “Enantiodifferentiation in protonation processes: A theoretical study” Theochem, 811, 37–44 (2007). 15 K. Zborowski, I. Alkorta , J. Elguero “A Theoretical Study of Chiral Recognition in Bis[amino(phenyl)methanol]chromium(0) Complexes”, Polish J. Chem. 81, 621–629 (2007). 16 I. Alkorta, M. Solimannejad, P. Provasi, J. Elguero “Theoretical study of complexes and + fluoride cation transfer between N2F and electron donors” J. Phys. Chem. A, 111, 7154– 7161 (2007). 17 M. Solimannejad, I. Alkorta, J. Elguero “A comparative ab initio study of SF6···X− and CF4···X− complexes (X= H,F, Cl, CN, NC, N3 and NCO)” Theochem 819, 136-141 (2007).

18 I. Alkorta, J. Elguero, J. E. del Bene, “HC P and H3C-C P as Proton Acceptors in Protonated Complexes Containing Two Phosphorus Bases: Structures, Binding Energies, and Spin-Spin Coupling Constants” J. Phys. Chem. A, 111, 9924 -9930 (2007).

19 M. Solimannejad, I. Alkorta, J. Elguero" Stabilities and properties of O3–HOCl complexes: A computational study" Chem. Phys. Lett. 449, 23-27 (2007). 20 F. Blanco, I. Alkorta, J. Elguero; “Computational studies of the structure of aldazines and ketazines: Part 2. Halogen and α,β-unsaturated derivatives” Theochem, 847, 25–31 (2007). 21 K. Zborowski, I. Alkorta, J. Elguero "Substitution effects in phenyl and N-pyrrole derivatives along the periodic table" Struct. Chem. 18, 797-805 (2007). 22 F. Blanco, I. Alkorta, K. Zborowski, J.Elguero "Substitution effects in N-pyrazole and N- imidazole derivatives along the periodic table" Struct. Chem. 18, 965-975 (2007). 23 A. M. Lamsabhi, O. Mó, M. Yáñez, J. Tortajada, and J-Y Salpin. “Unimolecular reactivity of Uracil-Cu2+ complexes in the Gas-Phase” ChemPhysChem. 8, 181 (2007) 24 M. Esseffar, R. Herrero, E. Quintanilla, J.Z. Dávalos, , J.L.M. Abboud, M. Yáñez, O. Mó. “Activation of the disulfide bond and chalcogen-chalcogen interactions. An experimental (FT-ICR) and computational study.” Chemistry Eur. J. 13, 1796 (2007). 25 E. Rincón, O. Mó, A. Toro-Labbé, and M. Yáñez. “Effect of Ni(II), Cu(II) and Zn(II) association on the keto-enol tautomerism of thymine.” PhysChemChemPhys 9, 2531 (2007) 26 C. Trujillo, O. Mó, M. Yáñez, J-Y Salpin, and J. Tortajada. “Gas-Phase Reactions between Thiourea and Ca2+. New evidences for the formation of [Ca(NH3)]2+ and other doubly charged species” ChemPhysChem 8, 1330 (2007). 27 C. Trujillo, O. Mó, M. Yáñez. “A Theoretical Study of hydration effects on the Prototropic Tautomerism of Selenouracils.” Org. Biomol. Chem. 5, 3092 (2007). 28 P. Sanz, O. Mó, M. Yáñez, J. Elguero “Intramolecular hydrogen bond in hydroxymethylene and aminomethylene cyclobutanones and cyclobutenones and their nitrogen counterparts. Another example of non-Resonance Assisted Hydrogen Bonding.” ChemPhysChem 8, 1950 (2007). 29 A. Luna, O. Mó, M. Yáñez, J.C. Guillemin, J.F. Gal, P.C. Maria. “Cyano substituent effects on enol and enethiol acidity and basicity: the protonation and deprotonation of 3-hydroxy-2- propenenitrile and its thio analogue.” Int. J. Mass Spectrom. 267, 125 (2007). 30 E. M. Pérez, M. Sierra, L. Sánchez, M. R. Torres, R. Viruela, P. M. Viruela, E. Ortí, N. Martín “Concave TTF-type Donors as Supramolecular Partners for Fullerenes” Angew. Chem. Int. Ed., 46, 1847, (2007). 31 I. Alkorta, F. Blanco, J. Elguero; “Computational studies of the structure of aldazines and ketazines: Part 1. Simple compounds”, Arkivoc, VII, 48-56 (2008). 32 I. Alkorta, F. Blanco, J. Elguero “Heteropentalenes aromaticity: A theoretical study” J. Mol. Struc.: THEOCHEM 851, 75–83 (2008). 33 M. Sánchez, M.B. Ferraro, I. Alkorta, J. Elguero, S.P.A. Saber; “Atomic partition of the optical rotatory power of methylhydroperoxide”, J. Chem. Phys. 128, 064318-064318-8 (2008).

34 I. Alkorta, F. Blanco, J. Elguero “Molecular Complexes of Pentazolo[1,2-a]pentazole, N8“ J. Phys. Chem. A 112, 1817-1822 (2008). 35 I. Alkorta, J. Elguero “The relative stability of pyridinium and 1,7-diaza[12]annulenium quaternary salts” Tet. Lett. 49, 2060-2062 (2008). “ 2 36 I. Alkorta, P. F. Provasi, G. A. Aucar, J. Elguero A computational study of JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods” Mag. Res. Chem. 46, 356-361 (2008). 37 E. Cavero, R. Giménez, S. Uriel, E. Beltrán, J.L. Serrano, I. Alkorta, J. Elguero “The Boat Conformation in Pyrazaboles. A Theoretical and Experimental Study”, Cryst. Growth Des. 8, 838–847 (2008). 38 I. Alkorta, F. Blanco, J. Elguero “Application of Free-Wilson matrices to the analysis of the tautomerism and aromaticity of azapentalenes: a DFT study” Tetrahedron 64, 3826-3836 (2008). 39 M. Solimannejad, I. Alkorta, J. Elguero; "A computational study of dimers and trimers of hypohalous acids" Chem. Phys. Lett. 454, 201-206 (2008). 40 I. Alkorta, J. Elguero, S. J. Grabowski; “How to determine whether intramolecular H···H interactions can be classified as dihydrogen bonds” J. Phys. Chem. A 112, 2721 -2727 (2008). 41 J. E. Del Bene, I. Alkorta, J. Elguero; “Spin-spin coupling across intramolecular N···H+···N hydrogen bonds in models for proton sponges: an ab initio investigation” Magn. Reson. Chem. 46, 457–463 (2008). 42 I. Alkorta, F. Blanco, J. Elguero; “Theoretical study of racemization in chiral alkenylidene truxenes” J. Phys. Org. Chem. 21, 381-386 (2008). 43 I. Alkorta, J. Elguero, G. S. Denisov; "A review with comprehensive data on experimental indirect scalar NMR spin-spin coupling constants across hydrogen bonds" Mag. Res. Chem. 46, 599-624 (2008). 44 J. E. Del Bene, I. Alkorta, J. Elguero; “A systematic comparison of second-order polarization propagator approximation (SOPPA) and equation-of-motion coupled cluster singles and doubles (EOM−CCSD) spin−spin coupling constants for selected singly bonded

molecules, and the hydrides NH3, H2O, and HF and their protonated and deprotonated ions and hydrogen-bonded complexes” J. Chem. Theory Comput. 4, 967–973 (2008). 45 I. Alkorta, F. Blanco, J. Elguero "Acid Properties of Porphyrins and Related Systems" Russ. J. Gen. Chem. 78, 784-792 (2008). 46 I. Alkorta, F. Blanco, J. Elguero; "Proton transfer in C-halogen pyrazole cyclamers. A theoretical study" Struct. Chem. 19, 191-198 (2008). 47 F. Blanco, D. H. O'Donovan, I. Alkorta, J. Elguero; "Substitution effects on neutral and protonated pyridine derivatives along the periodic table" Struct. Chem. 19, 339-352 (2008). 48 J. E. Del Bene, I. Alkorta, J. Elguero; “Ab Initio EOM-CCSD Spin−Spin Coupling

Constants for Hydrogen-Bonded Formamide Complexes: Bridging Complexes with NH3,

(NH3)2, H2O, (H2O)2, FH, and (FH)2” J. Phys. Chem. A 112, 6338–6343 (2008). 49 I. Alkorta, F. Blanco, J. Elguero; "π-Systems as Simultaneous Hydride and Hydrogen Bond Acceptors" J. Phys. Chem. A 112, 6753–6759 (2008). 50 D. Quiñonero, A. Frontera, P. M. Deyà, I. Alkorta, J. Elguero; "Interaction of positively and negatively charged aromatic hydrocarbons with benzene and triphenylene: Towards a model of pure organic insulators" Chem.Phys. Lett. 460, 406-410 (2008). 51 A. M. S. Silva, R. M. S. Sousa, M. L. Jimeno, F. Blanco, I. Alkorta, J. Elguero; "Experimental measurements and theoretical calculations of the chemical shifts and coupling constants of three azines (benzalazine, acetophenoneazine and cinnamaldazine)" Mag. Reson. Chem. 46, 859-864 (2008). 52 F. Blanco, I. Alkorta, J. Elguero; "The Structure of Alkali Metal Derivatives of Azoles: N−σ versus π Structures", J. Phys. Chem. A 112, 7682–7688 (2008). 53 J.E. Del Bene, I. Alkorta, J. Elguero; "Spin−Spin Coupling across Intermolecular F−Cl···N Halogen Bonds" J. Phys. Chem. A 112, 7925–7929 (2008). 54 I. Alkorta, J. Elguero, M. Solimannejad; "Dihydrogen bond cooperativity in (HCCBeH)n clusters" J. Chem. Phys. 129, 064115 (2008). 55 E. M. García-Frutos, B. Gómez-Lor, A. Monge, E. Gutiérrez-Puebla, I. Alkorta, J. Elguero; "Synthesis and Preferred All-syn Conformation of C3-Symmetrical N-(Hetero)arylmethyl Triindoles" Chem. Eur. J. 14, 8555-8561 (2008). 56 J. E. Del Bene, P. F. Provasi, I. Alkorta, J. Elguero; “Resolving an apparent discrepancy between theory and experiment: spin-spin coupling constants for FCCF”, Mag. Res. Chem. 46, 1003-1006 (2008).

57 F. Blanco, M. Solimannejad, I. Alkorta, J. Elguero; "Inverse hydrogen bonds between XeH2 and hydride and fluoride derivatives of Li, Be, Na and Mg" Theor. Chem. Acc. 121, 181-186 (2008). 58 V. Capriati, S. Florio, R. Luisi, B. Musio, I. Alkorta, F. Blanco, J. Elguero; "A computational study of the effect of C-lithiation on the NMR properties (chemical shifts and coupling constants) of aziridines" Struct. Chem. 19, 785-792 (2008). 59 I. Alkorta, F. Blanco, M. Solimannejad, J. Elguero; “Competition of Hydrogen Bonds and Halogen Bonds in Complexes of Hypohalous Acids with Nitrogenated Bases” J. Phys. Chem. A 112, 10856–10863 (2008). 60 I. Alkorta, F. Blanco, J. Elguero; "The use of a molecular balance derived from 5,5'- bipyrazole to calculate pi−pi stacking interactions" Tet. Lett. 49, 7246–7249 (2008). 61 F. Reviriego, I. Alkorta, J. Elguero “Desmotropy in reduced plumbagins: α- and β- Dihydroplumbagins” J. Mol. Struct. 891, 325–328 (2008). 62 F. Blanco, I. Alkorta, J. Elguero, V. Cruz, B. Abarca, R. Ballesteros; “[1,2,3]Triazolo[1,5- a]pyridines. A theoretical (DFT) study of the ring–chain isomerization” Tetrahedon 64, 11150-11158 (2008). 63 D. Sanz, R. M. Claramunt, I.Alkorta, J. Elguero, W.R. Thiel, T. Rüffer "A theoretical and experimental NMR study of the tautomerism of two phenylene-bis-C-substituted pyrazoles" New J. Chem. 32, 2225-2232 (2008). 64 M. V. Martínez-Díaz, M. Quintiliani, T. Torres; “Functionalization of Phthalocyanines and Subpthalocyanines by Transition Metal Catalysed Reactions”, Synlett. 1 (2008). 65 A. Kahnt, D. M. Guldi, A. de la Escosura, M. V. Martinez-Diaz, T. Torres; “[2.2]Paracyclophane: a pseudoconjugated spacer for long-lived electron transfer in phthalocyanine-C60 dyads”, J. Mater. Chem. 18, 77 (2008). 66 A. Kahnt, M. Quintiliani, P. Vázquez, D. M. Guldi, T. Torres; “A Bis(C60)- Bis(Phthalocyanine) nanoconjugate – Synthesis and Charge Transfer”, Chem. Sus. Chem. 1, 97 (2008). 67 M. Drobizhev, N. S. Makarov, A. Rebane, G. de la Torre, T. Torres, “Strong Two-Photon Absorption in Push-Pull Phthalocyanines: Role of Low Symmetry and Permanent Dipole Moment Change upon Excitation”, J. Phys. Chem. C 112, 848 (2008). 68 M. S. Rodríguez-Morgade, M. Planells, T. Torres, P. Ballester, Emilio Palomares, “A Colorimetric Molecular Probe for Cu(II) Ions based on the Red/Ox Properties of Ru(II)phthalocyanines”, J. Mater. Chem. 18, 176 (2008). 69 L. L-Q. Dieu, A. Devaux, I. López-Duarte, M. V. Martínez-Díaz, D. Brühwiler, G. Calzaferri, T. Torres, “Novel Phthalocyanine based Stopcock for Zeolite”, Chem. Commun. 1187 (2008). 70 A. de la Escosura, M. V. Martínez-Díaz, J. Barberá, T. Torres, “Self-Organization of Phthalocyanine-[60]Fullerene Dyads in Liquid Crystals”, J. Org. Chem. 73, 1475 (2008). 71 M. Quintiliani, E. M. García-Frutos, P. Vázquez, T. Torres, “Synthesis of diiodo butadiynyl- bridged bisphthalocyaninatozinc(II) complexes”, J. Inorg. Biochem. 102, 388 (2008). 72 B. C. O’Regan, A. Morandeira, I. López-Duarte, M. V. Martínez-Díaz, J. Amparo, E. Palomares, T. Torres, J. R. Durrant, “Catalysis of Recombination and Limitation on Open Circuit Voltage for Dye Sensitized Photovoltaic Cells using Organic Dyes”, J. Am. Chem. Soc. 130, 2906 (2008). 73 C. G. Claessens, U. Hahn, T. Torres, “Phthalocyanines: From Outstanding Electronic Properties to Emerging Applications”, Chem. Rec. 8, 75 (2008). 74 M. Quintiliani, A. Kahnt, P. Vázquez, D. M. Guldi, T. Torres, “Implementing a tripodal relay station in a phthalocyanine–[60]fullerene conjugate”, J. Mater. Chem. 18, 1542 (2008). 75 M. Quintiliani, A. Kahnt, T. Wölfle, W. Hieringer, P. Vázquez, A. Görling, D. M. Guldi, T. Torres, “Synthesis and Photoinduced Electron Transfer Properties of Phthalocyanine- [60]Fullerene Conjugates”, Chem. Eur. J. 14, 3765 (2008). 76 G. Bottari, D. Olea, C. Gómez–Navarro, F. Zamora, J. Gómez–Herrero, T. Torres, “Highly conductive supramolecular films of a covalently–linked phthalocyanine–C60 fullerene conjugate”, Angew. Chem. Int. Ed. 47, 2026 (2008). 77 J.-H. Yum, S. Jang, R. Humphry-Baker, M. Graetzel, J.-J. Cid, T. Torres, Md. K. Nazeeruddin, “Effect of Coadsorbent on the Photovoltaic Performance of Zinc Phthalocyanine-Sensitized Solar Cells”, Langmuir 24, 5636 (2008). 78 S. Campidelli, B. Ballesteros, A. Filoramo, D. Díaz Díaz, G. de la Torre, T. Torres, G. M. Aminur Rahman, C. Ehli, D. Kiessling, F. Werner, V. Sgobba, D. M. Guldi, C. Cioffi, M. Prato, J.-P. Bourgoin, “Facile Decoration of Functionalized Single-Wall Carbon Nanotubes with Phthalocyanines via ‘Click Chemistry’”, J. Am. Chem. Soc. 130, 11503 (2008). 79 Y. Rio, M. S. Rodríguez-Morgade, T. Torres, “Modulating the electronic properties of porphyrinoids: a voyage from the violet to the infrared regions of the electromagnetic spectrum”, Org. Biomol. Chem. 6, 1877 (2008). 80 M. S. Rodríguez-Morgade, G. D. Pantos, E. Caballero, J. L. Sessler, T. Torres, “Synthesis of Hemipyrazinoporphyrazines Bearing Peripheral Pyrrolic Substituents”, Macroheterocyc. 1, 40 (2008). 81 C. G. Claessens, M. J. Vicente-Arana, T. Torres, “Post-assembly error-checking in subphthalocyanine based M3L2 metallosupramolecular capsules”, Chem. Commun. 6378 (2008). 82 D. Díaz Díaz, J.- J. Cid, P. Vázquez, T. Torres, “Strength Enhancement of Nanostructured Organogels through Inclusion of Phthalocyanine-Containing Complementary Organogelator Structures and In Situ Cross-Linking by Click Chemistry”, Chem. Eur. J. 14, 9261 (2008). 83 J.A. Gámez, J.C. Guillemin, O. Mó, M. Yáñez. “Strong Dissimilarities between the Gas- Phase Acidities of Saturated and α,β-Unsaturated Boranes and the corresponding Alanes and Gallanes.” Chem. Eur. J. 14, 2201 (2008). 84 A. M. Lamsabhi, O. Mó, M. Yáñez, J. Tortajada, J-Y Salpin, “Ni+ reactions with aminoacetonitrile, a pre-biological molecule precursor of glycine”, J. Mass Spectrom. 43, 317 (2008). 85 C. Trujillo, O. Mó, M. Yáñez, J. Tortajada, J-Y Salpin. “Selenourea-Ca2+ Reactions in the Gas-Phase. Similarities and dissimilarities with urea and thiourea”, J. Phys. Chem. B. 112, 5479 (2008). 86 A. M. Lamsabhi, O. Mó, M. Yáñez, R. Boyd, “Gas-phase Interactions of Calcium (Ca2+) with Seleno Derivatives of Uracil”, J. Chem. Theor. Comp. 4, 1002 (2008). 87 C. Trujillo, A.M. Lamsabhi, O. Mó, and M. Yáñez, “The importance of the oxidative character of doubly charged metal cations in binding neutral bases. [Urea-M]2+ and [Thiourea-M]2+ (M = Mg, Ca, Cu) Complexes”, Phys. Chem. Chem. Phys. 10, 3229 (2008). 88 C. Trujillo, O. Mó, M. Yánez, “Why are selenouracils as basic as but stronger acids than uracil in the gas phase?”, ChemPhysChem. 9, 1715 (2008). 89 A. Cimas, J.A. Gámez, O. Mó, M. Yáñez, J. Y. Salpin; “Computational study on the kinetics of the reaction between Ca2+ and urea”, Chem. Phys. Lett. 456, 156 (2008). 90 C. Trujillo, O. Mó, M. Yánez, B. Silvi; “On the Bonding of selenocyanates and isoselenocyanates and their protonated derivatives”, J. Chem. Theor. Comput. 4, 1593 (2008). 91 A. Eizaguirre, O. Mó, M. Yáñez, J.-C. Guillemin; “α,β-unsaturated and saturated derivatives of Be, Mg and Ca. Are they carbon or metal acids in the gas phase?”, Chem. Eur. J. 14, 10423 (2008). 92 A. Eizaguirre, M. Yáñez, J. Tortajada, J.-Y. Salpin; “Sr2+-neutral molecules interactions. An Assessment of Theoretical Procedure”, Chem. Phys. Lett. 464, 240 (2008). 93 M. Hurtado, J. G. Contreras, A. Matamala, O. Mó, M. Yánez; “Conformational analysis, NMR properties and nitrogen inversion of N-substituted 1,3-oxazines”, New J. Chem. 32, 2209 (2008). 94 A. M. Lamsabhi, O. Mó, M. Yáñez, J.-Y. Salpin, V. Haldys, J. Tortajada, J.-C. Guillemin; “Ni+ Reactions with Aminoacrylonitrile, A Species of Potential Astrochemical relevante”, J. Phys. Chem. A 112, 10509-15 (2008). 95 C. Trujillo, A. M. Lamsabhi, O. Mó, M. Yánez, J.-Y. Salpin; “Interaction of Ca2+ with uracil and its thio derivatives in the gas phase”, Org. Biomol. Chem. 6, 3695 (2008). 96 A. N. M. Soares, J. P. C. Tomé, M. G. P. M. S. Neves, A. C. Tomé, J. A. S. Cavaleiro, T. Torres, “Synthesis a water-spluble phthalocyanines bearing four or eight D-galactose units”, Carbohydrate Research 344, 507 (2009). 97 D. González-Rodríguez, T. Torres, “A diastereoselective process induced in a curved aromatic molecule: oxidation of thioether-substituted subphthalocyanines”, Tetrahedron Lett. 50, 860 (2009). 98 A. M. Lamsabhi, O. Mó, S. Gutierrez-Oliva, P. Perez, A. Toro-Labbé, M. Yáñez; “The mechanism of double proton transfer in dimmers of uracyl and 2-thiouracyl. The reaction force perspective”, J. Comp. Chem. 30, 389-398 (2009). 99 I. Alkorta, F. Blanco, J. Elguero "A computational study of the cooperativity in clusters of interhalogen derivatives" Struct. Chem. 20, 63-71 (2009). 100 I. Alkorta, F. Blanco, J. Elguero “A theoretical structural analysis of the factors that 1 1h 2h affect JNH, JNH and JNN in N-H···N hydrogen-bonded complexes” Mag. Res. Chem. 47, 249-256 (2009). 101 I. Alkorta, M. Alvarado, J. Elguero, S. García-Granda, P. Goya, L. Torre-Fernández, L. Menéndez-Taboada “Structural study of diarylazoles related to Rimonabant” J. Mol. Struct. 920, 82–89 (2009). 102 D. Santa María, R. M. Claramunt, F. Herranz, I. Alkorta, J. Elguero “A theoretical and experimental NMR study of (+)-biotin methyl ester” J. Mol. Struct. 920, 323-326 (2009). 103 I. Alkorta, F. Blanco, J. Elguero "Does 7-norcaranone (bicyclo[4.1.0]heptan-7-one) exist?" Theochem, 896, 92-95 (2009). 104 J. E. Del Bene, I. Alkorta, J. Elguero "Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-MotionCoupled Cluster Singles and Doubles (EOM-CCSD) Spin-Spin Coupling Constants for Molecules with C, N, and O Double and Triple Bonds and Selected F-Substituted Derivatives”, J. Chem. Theory Comput. 5, 208-216 (2009). 105 106 M. Hurtado, O. Mó, M. Yáñez, J.-C. Guillemin; “Acidity enhancement of the cyclopentadiene cycle by PH2 and AsH2 substitution”, Croat. Chim. Acta. (in press). 107 J. E. Del Bene, O. Mó, M. Yáñez; “Substituent effects on B-N bonding and coupling constants in five-membered rings N3B2H4X and N2B3H4X, X = H, F, and Li”, Croat. Chim. Acta. (in press).

Publicaciones 2 grupos del consorcio:

108 J. Del Bene, J. Elguero, I. Alkorta, M. Yáñez, O. Mó; “An ab initio study of 15N-11B spin- spin coupling constants for borazine and selected derivatives.” J. Phys. Chem. A, 110, 9959- 9966 (2006). CSIC_ComChem, UAM_TheorCal 109 O. Mó, M. Yáñez, A. Martín-Pendás, I. Alkorta, J. Elguero, J. E. Del Bene “Unusual substituent effects on the bonding of iminoboranes” PCCP 9, 3970–3977 (2007). CSIC_ComChem, UAM_TheorCal 110 J. E. Del Bene, J. Elguero, I. Alkorta, M. Yáñez, O. Mó; “Spin-Spin Coupling Constants for Iminoboranes RBNH, HBNR, and RBNR and Comparisons with Corresponding

Isoelectronic Acetylenes RCCH and RCCR, for R = H, CH3, NH2, OH, and F” J. Chem. Theory Comput. 3, 549–556 (2007). CSIC_ComChem, UAM_TheorCal 111 J. R. Pinzón, M. E. Plonska-Brzezinska, C. M. Cardona, A. J. Athans, S. Shankara Gayathri, D. M. Guldi, M. A. Herranz, N. Martín, T. Torres, L. Echegoyen. "Sc3N@C80-Ferrocene Electron-Donor/Acceptor Conjugates as Promising Materials for Photovoltaic Applications”, Angew. Chem. Int. Ed. 47, 4173-4176 (2008). UCM_MMO, UAM_PMM. 112 M. S. Rodríguez-Morgade, C. G. Claessens, A. Medina, D. González-Rodríguez, E. Gutiérrez-Puebla, A. Monge, I. Alkorta, J. Elguero, T. Torres; "Synthesis, Characterization, Molecular Structure and Theoretical Studies of Axially Fluoro-Substituted Subazaporphyrins" Chem. Eur. J. 14, 1342-1350 (2008). UAM_PMM, CSIC_ComChem 113 M. Yáñez, O. Mó, I. Alkorta, J. E. Del Bene; “Structures, Bonding, and One-Bond B−N and B−H Spin−Spin Coupling Constants for a Series of Neutral and Anionic Five-Membered Rings Containing BN Bonds”, J. Chem. Theory Comput., 4, 1869–1876 (2008). CSIC_ComChem, UAM_TheorCal 114 A. Medina, C. G. Claessens, G. M. Aminur Rahman, Al M. Lamsabhi, O. Mó, M. Yáñez, D. M. Guldi, T. Torres, “Accelerating Charge Transfer in a Triphenylamine-Subphthalocyanine Donor Acceptor System”, Chem. Commun., 1759 (2008). UAM_PMM, UAM_TheroCal 115 A. Gouloumis, G. M. Aminur Rahman, J. Abel, G. de la Torre, P. Vázquez, L. Echegoyen, D. M. Guldi, T. Torres, “Flavin Core as Electron Acceptor Component in Zinc(II)- Phthalocyanine-Based Dyads”, Austral. J. Chem. 61 (2008). UCM_MMO, UAM_PMM 116 D. González-Rodríguez, T. Torres, M. A. Herranz, L. Echegoyen, E. Carbonell, D. M. Guldi, “Screening Electronic Communication through ortho-, meta- and para-Substituted Linkers Separating Subphthalocyanines and C60”, Chem. Eur. J. 14, 7670 (2008). UCM_MMO, UAM_PMM 117 P. Sanz, O. Mó, M. Yáñez, J. Elguero, “Bonding in Tropolone, 2-Aminotropone and Aminotroponimine. No evidence of Resonance Assisted Hydrogen Bonding” Chem. Eur. J. 14, 4225 (2008). CSIC_ComChem, UAM_TheorCal 118 J. R. Pinz, C. M. Cardona, M. Herranz, M. E. Plonska-Brzezinska, A. Palkar, A. J. Athans, N. Martín, A. Rodríguez-Fortea, J. M. Poblet, G. Bottari, T. Torres, S. Shankara Gayathri, D. M. Guldi, L. Echegoyen; “Metal Nitride Cluster Fullerene M3N@C80 (M=Y, Sc) Based Dyads: Synthesis, and Electrochemical, Theoretical and Photophysical Studies”, Chem. Eur. J. 15, 864 – 877 (2009). UCM_MMO, UAM_PMM 119 P.Sanz, O. Mó, M. Yáñez, J. Elguero; “The effects of C by N replacement on the hydrogen bonding of malonaldehyde: N-formylformimidic acid, N-(hydroxymethyl)formamide and related compounds”, Phys. Chem. Chem. Phys. 11, 762 (2009). CSIC_ComChem, UAM_TheorCal