2012
I. Alkorta, G. Sanchez-Sanz, C. Trujillo, L. M. Azofra, J. Elguero
A theoretical reappraisal of the cyclol hypothesis
Struct. Chem. 23, 873-877 (2012)
DOI: 10.1007/s11224-012-9947-8
M. Solimannejad, M. Gharabaghi, I. Alkorta, G. Sanchez-Sanz
A theoretical study of 1:1 and 1:2 complexes of acetylene with nitrosyl hydride
Struct. Chem. 23, 847-856 (2012)
DOI: 10.1007/s11224-011-9931-8
I. Mata, I. Alkorta, E. Molins, E. Espinosa
Electrostatics at the Origin of the Stability of Phosphate-Phosphate Complexes Locked by Hydrogen Bonds
ChemPhysChem 13, 1421-1424 (2012)
DOI: 10.1002/cphc.201200068
J. E. Del Bene, I. Alkorta, G. Sanchez-Sanz, J. Elguero
Structures, Binding Energies, and Spin-Spin Coupling Constants of Geometric Isomers of Pnicogen Homodimers (PHFX)2, X = F, Cl, CN, CH3, NC
J. Phys. Chem. A, 116, 3056-3060 (2012)
DOI: 10.1021/jp300763d
I. Alkorta, G. Sanchez-Sanz, J. Elguero, J.E. Del Bene
FCl:PCX Complexes: Old and New Types of Halogen Bonds
J. Phys. Chem. A, 116, 2300-2308 (2012)
DOI: 10.1021/jp211451y
G. Sanchez-Sanz, C. Trujillo, I. Alkorta, J. Elguero
Intermolecular Weak Interactions in HTeXH Dimers (X=O, S, Se, Te): Hydrogen Bonds, Chalcogen-Chalcogen Contacts and Chiral Discrimination
ChemPhysChem, 13, 496-503 (2012)
DOI: 10.1002/cphc.201100830
2011
J. E. Del Bene, I. Alkorta, G. Sanchez-Sanz, J. Elguero
Structures, Energies, Bonding, and NMR Properties of Pnicogen Complexes H2XP:NXH2 (X=H, CH3, NH2, OH, F, Cl)
J. Phys. Chem. A 115, 13724-13731 (2011)
DOI: 10.1021/jp2094164
G. Sanchez-Sanz, I. Alkorta, J. Elguero
Theoretical study of the HXYH dimers (X, Y = O, S, Se). Hydrogen bonding and chalcogen-chalcogen interactions
Mol. Phys. 109, 2543-2552 (2011)
DOI: 10.1080/00268976.2011.621458
C. Trujillo, G. Sanchez-Sanz, I. Alkorta, J. Elguero
Simultaneous Interactions of Anions and Cations with Cyclohexane and Adamantane: Aliphatic Cyclic Hydrocarbons as Charge Insulators
J. Phys. Chem. A 115 , 13124-13132 (2011)
DOI: 10.1021/jp205300c
J. E. Del Bene, I. Alkorta, J. Elguero
Ab Initio Study of Ternary Complexes X:(HCNH)+:Z with X, Z = NCH, CNH, FH, ClH, and FCl: Diminutive Cooperative Effects on Structures, Binding Energies, and Spin-Spin Coupling Constants Across Hydrogen Bonds
J. Phys. Chem. A 115, 12677-12687 (2011)
DOI: 10.1021/jp203576j
I. Mata, E. Molins, I. Alkorta, E. Espinosa
Tuning the Interaction Energy of Hydrogen Bonds: The Effect of the Substituent
J. Phys. Chem. A 115, 12561-12571 (2011)
DOI: 10.1021/jp202917z
J. E. Del Bene, I. Alkorta, G. Sanchez-Sanz, J. Elguero
31P-31P spin-spin coupling constants for pnicogen homodimers
Chem. Phys. Lett. 512, 184-187 (2011)
DOI: 10.1016/j.cplett.2011.07.043
M. Solimannejad, M. Malekani, I. Alkorta
Cooperativity between the hydrogen bonding and halogen bonding in F3CX...NCH(CNH)...NCH(CNH) complexes (X=Cl, Br)
Mol. Phys. 109, 1641-1648 (2011)
DOI: 10.1080/00268976.2011.582050
I. Alkorta, I. Soteras, J. Elguero, J. E. Del Bene
The boron-boron single bond in diborane(4) as a non-classical electron donor for hydrogen bonding
Phys. Chem. Chem. Phys. 13, 14026-14032 (2011)
DOI: 10.1039/C1CP20560A
J. E. Del Bene, I. Alkorta, J. Elguero
An ab initio study of cooperative effects in ternary complexes X:CNH:Z with X, Z=CNH, FH, ClH, FCl, and HLi: structures, binding energies, and spin-spin coupling constants across intermolecular bonds
Phys. Chem. Chem. Phys. 13, 13951-13961 (2011)
DOI: 10.1039/C1CP20480G
E. Arunan, G. R. Desiraju, R. A. Klein, J. Sadlej, S. Scheiner, I. Alkorta, D. C. Clary, R. H. Crabtree, J. J. Dannenberg, P. Hobza, H. G. Kjaergaard, A. C. Legon, B. Mennucci, D. J. Nesbitt
Definition of the hydrogen bond
Pure Appl. Chem., 83, 1637-1641 (2011)
DOI: 10.1351/PAC-REC-10-01-02
E. Arunan, G. R. Desiraju, R. A. Klein, J. Sadlej, S. Scheiner, I. Alkorta, D. C. Clary, R. H. Crabtree, J. J. Dannenberg, P. Hobza, H. G. Kjaergaard, A. C. Legon, B. Mennucci, D. J. Nesbitt
Defining the hydrogen bond: An account (IUPAC Technical Report)
Pure Appl. Chem., 83, 1619-1636 (2011)
DOI: 10.1351/PAC-REP-10-01-01
F. Blanco, B. Kelly, I. Alkorta, I. Rozas, J. Elguero
Cation-pi interactions: Complexes of guanidinium and simple aromatic systems
Chem. Phys. Lett. 511, 129-134 (2011)
DOI: 10.1016/j.cplett.2011.06.012
I. Alkorta, C. Trujillo, J. Elguero, M. Solimannejad
A theoretical study of the hydrogen bonding properties of H2BNH2: Some considerations on the basis set superposition error issue
Comput. Theor. Chem. 967, 147-151 (2011)
DOI: 10.1016/j.comptc.2011.04.008
M. Solimannejad, S. Massahi, I. Alkorta
Glyoxal oligomers: A computational study"
Int. J. Quant. Chem. 111, 3057-3069 (2011)
DOI: 10.1002/qua.22652
J. E. Del Bene, I. Alkorta, J. Elguero
Do nitrogen bases form chlorine-shared and ion-pair halogen bonds?
Chem. Phys. Lett. 508. 6-9 (2011)
DOI: 10.1016/j.cplett.2011.03.085
I. Matta, I. Alkorta, E. Espinosa, E. Molins
Relationships between interaction energy, intermolecular distance and electron density properties in hydrogen bonded complexes under external electric fields
Chem. Phys. Lett. 507, 185-189 (2011)
I. Alkorta, J. Elguero
An ab initio study of the proton transfer and tautomerization processes in hydroxycarbene
Theor. Chem. Acc. 128, 563-567 (2011)
DOI: 10.1007/s00214-010-0797-4
I. Alkorta, J. Elguero, M. Solimannejad, S. J. Grabowski
Dihydrogen Bonding vs Metal-sigma Interaction in Complexes between H2 and Metal Hydride
J. Phys. Chem. A 115, 201-210 (2011)
DOI: 10.1021/jp1100544
F. Blanco, I. Alkorta, I. Rozas, M. Solimannejad, J. Elguero
A theoretical study of the interactions of NF3 with neutral ambidentate electron donor and acceptor molecules
Phys. Chem. Chem. Phys. 13, 674-683 (2011)
DOI: 10.1039/c0cp00199f
2010
F. Blanco, I. Alkorta, I. Rozas, J. Elguero
Chiral recognition in self-complexes of diketopiperazine derivatives
J. Phys. Org. Chem. 23, 1155-1172 (2010)
J. E. Del Bene, I. Alkorta, J. Elguero
Do Traditional, Chlorine-shared, and Ion-pair Halogen Bonds Exist? An ab Initio Investigation of FCl:CNX Complexes
J. Phys. Chem. A 114, 12958-12962 (2010)
DOI: 10.1021/jp110295n
M. Solimannejad, M. Malekani, I. Alkorta
Cooperative and Diminutive Unusual Weak Bonding In F3CX...HMgH...Y and F3CX...Y...HMgH Trimers (X = Cl, Br; Y = HCN, and HNC)
J. Phys. Chem. A 114, 12106-12111 (2010)
DOI: 10.1021/jp1075687
R. M. Claramunt, M. Perez-Torralba, D. Santa Maria, D. Sanz, B. Elena, I. Alkorta, J. Elguero
15N-15N spin-spin coupling constants through intermolecular hydrogen bonds in the solid state
J. Mag. Reson. 206, 274279 (2010)
DOI: 10.1016/j.jmr.2010.07.015
M. Solimannejad, F. Shahbazi, I. Alkorta
A Computational Study of the Potential Energy Surface of Peroxyformic Acid Dimers
J. Phys. Chem. A 114, 9388-9393 (2010)
DOI: 10.1021/jp1056539
J. E. Del Bene, I. Alkorta, J. Elguero
Ab Initio Study of Ternary Complexes A...NCH...C with A,C ) HCN, HF, HCl, ClF, and LiH: Energetics and Spin-Spin Coupling Constants across Intermolecular Bonds
J. Phys. Chem. A 114, 8463-8473 (2010)
DOI: 10.1021/jp105220w
I. Alkorta, F. Blanco, J. Elguero
Dihydrogen Bond Cooperativity in Aza-borane Derivatives
J. Phys. Chem. A 114, 8457-8462 (2010)
DOI: 10.1021/jp104669
M. Solimannejada, M. Malekania, I. Alkorta
Theoretical study of the halogen-hydride complexes between XeH2 and carbon halogenated derivatives
Theochem, 955, 140-144 (2010)
DOI: 10.1016/j.theochem.2010.06.004
K. K. Zborowski, I. Alkorta, J. Elguero
A theoretical study of the sulfenate-sulfoxide rearrangement. Effect of the hydrogen bond complexation
Int. J. Quant. Chem. 110, 2391-2397 (2010)
DOI: 10.1002/qua.22594
J. E. Del Bene, I. Alkorta, J. Elguero
Do corresponding coupling constants in hydrogen-bonded homo- and hetero-chiral dimers differ?
Can. J. Chem. 88, 694-699 (2010)
I. Alkorta, F. Blanco, P. M. Deya, J. Elguero, C. Estarellas, A. Frontera, D. Quinonero
Cooperativity in multiple unusual weak bonds
Theor. Chem. Acc. 126, 1-14 (2010)
DOI:10.1007/s00214-009-0690-1
I. Alkorta, J. Elguero
An ab initio investigation of the properties of H2:HX hydrogen-bonded complexes
Chem. Phys. Lett. 489, 159-163 (2010).
DOI:10.1016/j.cplett.2010.02.079
M. A. Garcia, P. Cabildo, R. M. Claramunt, E. Pinilla, M. R. Torres, I. Alkorta, J. Elguero
The interplay of hydrogen bonds and halogen bonds in the structure of NH-pyrazoles bearing C-aryl and C-halogen substituents
Inor. Chim. Acta 363, 1332-1342 (2010).
DOI:10.1016/j.ica.2009.12.059
J. E. Del Bene, I. Alkorta, J. Elguero
Ab Initio Study of Nonadditivity Effects: Spin-Spin Coupling Constants for Tetrafluoroethene in Ternary pi Complexes
J. Phys. Chem. A, 114, 3713-3717 (2010)
DOI:10.1021/jp1003159
I. Mata, I. Alkorta, E. Molins, E. Espinosa
Universal Features of the Electron Density Distribution in Hydrogen-Bonding Regions: A Comprehensive Study Involving H...X (X=H, C, N, O, F, S, Cl, pi) Interactions
Chem. Eur. J. 16, 2442-2452 (2010).
DOI: 10.1002/chem.200901628
2009
J. Elguero, I. Alkorta, R. M. Claramunt, C. Lopez, D. Sanz, D. Santa Maria
Theoretical calculations of a model of NOS indazole inhibitors: Interaction of aromatic compounds with Zn-porphyrins
Bioorg. Med. Chem. 17, 8027-8031 (2009)
DOI: 10.1016/j.bmc.2009.10.006
I. Alkorta, F. Blanco, J. Elguero
A theoretical study of the neutral and the double-charged cation of cyclo[8]pyrrole and its interaction with inorganic anions
Central Eur. J. Chem. 7, 683-689 (2009)
DOI: 10.2478/s11532-009-0090-3
C. Lopez, R. M. Claramunt, E. Pinilla, M. R. Torres, I. Alkorta, J. Elguero
Molecular complexes between pi-excedent heterocycles (indoles and carbazole) and pi-deficient polynitrobenzenes
Mag. Reson. Chem. 47, 917-924 (2009)
DOI: 10.1002/mrc.2483
M. Solimannejad, S. Massahi, I. Alkorta
A computational study of dimers and trimers of nitrosyl hydride: Blue shift of NH bonds that are involved in H-bond and orthogonal interactions
Chem. Phys. 362, 1-7 (2009)
DOI: 10.1016/j.chemphys.2009.04.006
I. Alkorta, F. Blanco, J. Elguero, J.A. Dobado, s. Melchor Ferrer, I. Vidal
Carbon...Carbon Weak Interactions
J. Phys. Chem. A 113, 8387-8393 (2009)
DOI: 10.1021/jp903016e
M. Solimannejad, I. Alkorta, J. Elguero
Stabilities and properties of ozone-nitrosyl hydride (O3-HNO) complexes: A computational study
Chem. Phys. Lett. 474, 253-257 (2009)
DOI: 10.1016/j.cplett.2009.04.070
I. Alkorta, F. Blanco, J. Elguero, C. Estarellas, A. Frontera, D. Quinonero, P. M. Deya
Simultaneous Interaction of Tetrafluoroethene with Anions and Hydrogen-Bond Donors: A Cooperativity Study
J. Chem. Theory Comput. 5, 1186-1194 (2009)
DOI: 10.1021/ct800444e
F. Blanco, I. Alkorta, M. Solimannejad, J. Elguero
Theoretical Study of the 1:1 Complexes between Carbon Monoxide and Hypohalous Acids
J. Phys. Chem. A 113, 3237-3244 (2009)
DOI: 10.1021/jp810462h
C. Estarellas, A. Frontera, D. Quinonero, I. Alkorta, P. M. Deya, J. Elguero
Energetic vs Synergetic Stability: A Theoretical Study
J. Phys. Chem. A 113, 3266-3273 (2009)
DOI: 10.1021/jp811345e
D. H. O'Donovan, I. Rozas, F. Blanco, I. Alkorta, J. Elguero
Chiral recognition in bicyclic guanidines
Collect. Czech. Chem. Commun., 74, 299-312 (2009)
I. Alkorta, F. Blanco, J. Elguero
A computational study of the cooperativity in clusters of interhalogen derivatives
Struct. Chem. 20, 63-71 (2009)
DOI: 10.1007/s11224-008-9392-x
I. Alkorta, F. Blanco, J. Elguero
A theoretical structural analysis of the factors that affect 1JNH, 1hJNH and 2hJNN in N-H...N hydrogen-bonded complexes
Mag. Res. Chem. 47, 249-256 (2009)
DOI:10.1002/mrc.2382
I.Mata, E. Molins, I. Alkorta, E. Espinosa
Effect of an external electric field on the dissociation energy and the electron density properties: The case of the hydrogen bonded dimer HF...HF
J. Chem. Phys. 130, 044104 (2009)
DOI: 10.1063/1.3065972
I. Alkorta, J. Elguero
How Aromaticity Affects the Chemical and Physicochemical Properties of Heterocycles: A Computational Approach
Top Heterocycl Chem 19, 155-202 (2009)
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2008
I. Rozas, I. Alkorta, J. Elguero
Hydrogen bonds and ionic interactions in Guanidine/Guanidinium complexes: a computational case study
Struct. Chem. 19, 923-933(2008)
DOI: 10.1007/s11224-008-9377-9
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)
DOI: 10.1021/jp806101t
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).
DOI: 10.1007/s00214-008-0462-3
I. Alkorta, J. Elguero, M. Solimannejad
Dihydrogen bond cooperativity in (HCCBeH)n clusters
J. Chem. Phys. 129, 064115 (2008)
DOI: 10.1063/1.2966007
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)
DOI: 10.1021/jp804119r
D. Quinonero, A. Frontera, P. M. Deya, 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)
DOI: 10.1016/j.cplett.2008.06.028
I. Alkorta, F.Blanco, J.Elguero
pi-Systems as Simultaneous Hydride and Hydrogen Bond Acceptors
J. Phys. Chem. A 112, 6753-6759 (2008).
DOI: 10.1021/jp803682z
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).
DOI: 10.1021/jp801519v
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).
DOI: 10.1002/mrc.2199
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)
DOI: 10.1021/jp711387g
M. Solimannejad, I. Alkorta, J. Elguero
A computational study of dimers and trimers of hypohalous acids
Chem. Phys. Lett. 454, 201-206 (2008)
DOI: 10.1016/j.cplett.2008.02.038
I. Alkorta, F. Blanco, J. Elguero
Molecular Complexes of Pentazolo[1,2-a]pentazole, N8
J. Phys. Chem. A 112, 1817 -1822 (2008).
DOI: 10.1021/jp711035r
C. Roussel, N. Vanthuyne, M. Bouchekara, A. Djafri, J. Elguero, I. Alkorta
Atropisomerism in the 2-Arylimino-N-(2-hydroxyphenyl)thiazoline Series: Influence of Hydrogen Bonding on the Racemization Process
J. Org. Chem., 73, 403-411 (2008)
DOI: 10.1021/jo701756u
2007
M. Solimannejad, I. Alkorta, J. Elguero
Stabilities and properties of O3–HOCl complexes: A computational study
Chem. Phys. Lett. 449, 23-27 (2007)
DOI: 10.1016/j.cplett.2007.10.024
S. Goswami, S. Dey, J. F. Gallagher, A. J. Lough, S. García-Granda, L. Torre-Fernández, I. Alkorta, J. Elguero
Tailor-made naphthyridines: Self-assembling multiple hydrogen-bonded supramolecular architectures from dimer to helix
J. Mol. Struct., 846, 97–107 (2007).
DOI: 10.1016/j.molstruc.2007.01.024
I. Alkorta, J. Elguero, J. E. del Bene
HCP and H3C-CP 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)
DOI: 10.1021/jp073519r
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).
DOI: 10.1016/j.theochem.2007.05.037
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).
DOI: 10.1021/jp073112m
I. Mata, E. Molins, I. Alkorta, E. Espinosa
Topological properties of the electrostatic potential in weak and moderate N...H hydrogen bonds
J. Phys. Chem. A, 111, 6425-6433 (2007)
DOI: 10.1021/jp071924c
M. Solimannejad, I. Alkorta
Ab initio study of complexes pairing HRgX and H2 (Rg = Ar, Kr and X = F, Cl, CN)
Chem. Phys. Lett. 439, 284-287 (2007).
J. E. Del Bene, J. Elguero, I. Alkorta
Probing P-H+-P Hydrogen Bonds: Structures, Binding Energies, and Spin-Spin Coupling Constants
J. Phys. Chem. A; 111, 3416 – 3422 (2007).
DOI: 10.1021/jp068695z
I. Alkorta, D. Quiñonero, C. Garau, A. Frontera, J. Elguero, P. M. Deyà
Dual Cation and Anion Acceptor Molecules. The Case of the (C6H6)(C6F6)Cr(0) Complex
J. Phys. Chem. A 111, 3137–3142 (2007).
DOI: 10.1021/jp070324a
M. Solimannejad, I. Alkorta, J.Elguero
"Weakly Bound Complexes of N2O: An ab Initio Theoretical Analysis Toward the Design of N2O Receptors"
J. Phys. Chem. A 111, 2077-2083 (2007).
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)
2006
M. Solimannejad, I. Alkorta
Competition between Nonclassical Hydrogen-Bonded Acceptor Sites in Complexes of Neutral AH2 Radicals (A ) B, Al, and Ga): A Theoretical Investigation
J. Phys. Chem. A, 110, 10817-10821 (2006).
I. Alkorta, K. Zborowski, J. Elguero, M. Solimannejad
Theoretical Study of Dihydrogen Bonds between (XH)2, X = Li, Na, BeH, and MgH, and Weak Hydrogen Bond Donors (HCN, HNC, and HCCH)
J. Phys. Chem. A; 110, 10279-10286 (2006).
I. Alkorta, K. Zborowski, J. Elguero
Self-aggregation as a source of chiral discrimination
Chem. Phys. Lett. 427, 289-294 (2006).
I. Alkorta, J. Elguero
Theoretical models of directional proton molecular transport
Org. Biomol. Chem. 4, 3096–3101 (2006)
K. Zborowski, I. Alkorta, J. Elguero
Effect of Dimerization and Racemization Processes on the Electron Density and the Optical Rotatory Power of Hydrogen Peroxide Derivatives
J. Phys. Chem. A, 110, 7247-7252 (2006).
M. Solimannejad, I. Alkorta
Theoretical study of dihydrogen bonds in HnMH...HArF and HnMH...HKrF complexes (n = 1–3; M = Be, Al, Ga, Si, Ge)
Chem. Phys. 324, 459-464 (2006)
M. Solimannejad, L. Mohammadi Amlashi, I. Alkorta, J. Elguero
XeH2 as a proton-accepting molecule for dihydrogen bonded systems: A theoretical study
Chem. Phys. Lett., 422, 226-229 (2006)
I. Alkorta, J. Elguero
Chiral Recognition in Self-complexes of Tetrahydroimidazo[4,5-d]imidazole Derivatives: From Dimers to Heptamers
J. Phys. Chem. A 110, 2259 - 2268 (2006)
2005
I. Alkorta, C. Cativiela, J. Elguero, A. M. Gil, A. I. Jiménez
A theoretical study of the influence of nitrogen angular constraints on the properties of amides: rotation/inversion barriers and hydrogen bond accepting abilities of N-formylaziridine and –azirine
New. J. Chem., 29, 1450–1453 (2005).
DOI: 10.1039/b509368f
M. Sanchez, P. F. Provasi, G. A. Aucar, I. Alkorta, J. Elguero
Theoretical Study of HCN and HNC Neutral and Charged Clusters
J. Phys. Chem. B, 109, 18189-18194 (2005)
DOI: 10.1021/jp052935d
I. Alkorta, J. Elguero, J. E. Del Bene
A theoretical investigation of N-H...O=P hydrogen bonds
Chem. Phys. Lett. 412, 97–100 (2005)
DOI: 10.1016/j.cplett.2005.06.104
I. Alkorta, J. Elguero, O. Mó, M. Yáñez, J. E. Del Bene
Are RAHBs "resonance assisted"? A theoretical NMR study
Chem. Phys. Lett. 411, 411–415 (2005)
DOI: 10.1016/j.cplett.2005.06.061
P. F. Provasi, G. A. Aucar, M. Sanchez, I. Alkorta, J. Elguero, S. P.A. Sauer
Interaction Energies and NMR Indirect Nuclear Spin-Spin Coupling Constants in Linear HCN and HNC Complexes
J. Phys. Chem. A 109, 6555-6564 (2005)
DOI: 10.1021/jp051600t
E. Espinosa, I. Alkorta, I. Mata, E. Molins
Topological Analysis of the Electron Density Distribution in Perturbed Systems. I. The Effect of Charge on the Bond Properties of Hydrogen Fluoride
J. Phys. Chem. A 109, 6532-6539 (2005)
DOI: 10.1021/jp050776s
O. Picazo, I. Alkorta, J. Elguero
Dimers of 1,8a-dihydro-1,8-naphthyridine derivatives as models of chiral self-recognition
Struct. Chem. 16, 339-345 (2005)
DOI: 10.1007/s11224-005-4464-7
O. Mo, M. Yanez, J. E. Del Bene, I. Alkorta, J. Elguero
Cooperativity and Proton Transfer in Hydrogen-Bonded Triads
ChemPhysChem, 6, 1411–1418 (2005)
DOI: 10.1002/cphc.200500089
K. Zborowski, L. M. Proniewicz, I. Alkorta, J. Elguero
Effect of HB complexation on the optical rotatory power of oxiranes
Chem. Phys. Lett. 409, 163–166 (2005)
DOI: 10.1016/j.cplett.2005.05.004
O. Picazo , I. Alkorta , J. Elguero, Otilia Mó , Manuel Yáñez
Chiral recognition in phosphinic acid dimers
J. Phys. Org. Chem. 18, 491–497 (2005)
DOI: 10.1002/poc.901
I. Alkorta, O. Picazo, J. Elguero
Chiral Recognition in Cyclic alpha-Hydroxy Carbonyl Compounds: A Theoretical Study
J. Phys. Chem. A, 109, 3262-3266 (2005).
DOI: 10.1021/jp050479n
J. E. Del Bene, J. Elguero, I. Alkorta, O. Mo, M. Yañez
Ab Initio Study of the Influence of Trimer Formation on One- and Two-Bond Spin-Spin Coupling Constants Across an X-H-Y Hydrogen Bond: AH:XH:YH3 Complexes for A, X = 19F, 35Cl and Y = 15N, 31P
J. Phys. Chem. A 109, 2350 - 2355 (2005)
DOI: 10.1021/jp0406666
I. Alkorta, O. Picazo, J. Elguero
Effect of fluoro substituents and central atom nature on chiral derivatives of bisdiphenylborates and isoelectronic structures
Tet. Asym. 16, 755–760 (2005)
DOI: 10.1016/j.tetasy.2005.01.022
I. Rozas, I. Alkorta, J. Elguero
Modelling protein–RNA interactions: an electron density study of the guanidinium and formate complexes with RNA bases
Org. Biomol. Chem., 3 , 366-371 (2005)
DOI: 10.1039/b415768k
2004
I. Alkorta, J. Elguero
Theoretical study of peptide model dimers. Homo versus heterochiral complexes
Theochem 680, 191–198 (2004).
DOI: 10.1016/j.theochem.2004.04.030
C.Alvarez-Rua , S. García-Granda , S. Goswami , R. Mukherjee , S. Dey , R. M. Claramunt , M. D. Santa María , I. Rozas , N. Jagerovic , I. Alkorta and J. Elguero
Multiple hydrogen bonds and tautomerism in naphthyridine derivatives
New J. Chem., 700 – 707 (2004)
DOI: 10.1039/b315692c
I. Rozas, I. Alkorta, J. Elguero
Modelling Protein-RNA interactions: An electron density study of the formamide and formic acid complexes with RNA Bases
J. Phys. Chem. B 108, 3335-3341 (2004)
DOI: 10.1021/jp036901m
I. Alkorta, J. Elguero
“Karplus-type relationships betweeen scalar coupling constants: 3JHH molecular vs. 4hJHH supramolecular coupling constants”
Theor. Chem. Acc. 111, 31-35 (2004)
DOI: 10.1007/s00214-003-0486-7
I. Alkorta, O. Picazo, J. Elguero
Chiral discrimination and isomerization processes in monomers, dimers and trimers of sulfoxides and thioperoxides
Tet. Asym. 15, 1391-1399 (2004)
DOI: 10.1016/j.tetasy.2004.03.021
J.E. Bene, J. Elguero, I. Alkorta, M. Yañez, O. Mo
19F–19F spin–spin coupling constant surfaces for (HF)2 clusters: The orientation and distance dependence of the sign and magnitude of JF–F
J. Chem. Phys. 120, 3237-3243 (2004).
DOI: 10.1063/1.1640342
2003
I. Alkorta, J. Elguero
Aromatic Systems as Charge Insulators: Their Simultaneous Interaction with Anions and Cations.
J. Phys. Chem. A, 107, 9428-9433 (2003)
I. Alkorta, J. Elguero,
Hydrogen bonding properties of krypton derivatives
Chem. Phys. Lett., 381, 505-511 (2003)
I. Alkorta, J. Elguero
Hydrogen bond acceptor properties of two radicals: nitric oxide molecule and hydrogen atom
ARKIVOC (xiv) 31-36 (2003)
O. Picazo, I. Alkorta, J. Elguero
Large Chiral Recognition in Hydrogen-Bonded Complexes and Proton Transfer in Pyrrolo[2,3-b]pyrrole Dimers
J. Org. Chem. 68, 7485-7489 (2003)
DOI: 10.1021/jo035026y
I. Alkorta, J. Elguero
Interaction of Protein Backbone with Nucleic Acid Bases
J. Phys. Chem. B, 107, 5306 -5310, (2003)
J. E. Del Bene, S. A. Perera, R. J. Bartlett, M. Yañez, O. Mo, J. Elguero, I. Alkorta
Two-Bond 13C-15N Spin-Spin Coupling Constants (2hJC-N) Across C-H-N Hydrogen Bonds
J. Phys. Chem. A , 107, 3222-3227 (2003)
J. E. Del Bene, S. A. Perera, R. J. Bartlett, M. Yañez, O. Mo, J. Elguero, I. Alkorta
Two-Bond 15N-19F Spin-Spin Coupling Constants (2hJN-F) across N-H+...F Hydrogen Bonds
J. Phys. Chem. A , 107, 3126-3131 (2003)
J. E. Del Bene, S. A. Perera, R. J. Bartlett, M. Yañez, O. Mo, J. Elguero, I. Alkorta
Two-Bond 19F-15N Spin-Spin Coupling Constants (2hJF-N) across F-H···N Hydrogen Bonds
J. Phys. Chem. A , 107, 3121-3125 (2003)
Ibon Alkorta and José Elguero
Review on DFT and ab initio Calculations of Scalar Coupling Constants
Int. J. Mol. Sci. 4, 64-92 (2003)
M. Peters, I. Rozas, I. Alkorta, J. Elguero
DNA Triplexes: A Study of Their Hydrogen Bonds
J. Phys. Chem. B, 107, 323-330(2003).
2002
J. E. Del Bene, S. A. Perera, R. J. Bartlett, I. Alkorta, J. Elguero, O. Mo, M. Yanez
One-Bond (1dJH-H) and Three-Bond (3dJX-M) Spin-Spin Coupling Constants Across X-H···H-M Dihydrogen Bonds
J. Phys. Chem. A, 106, 9331 -9337, 2002
I. Alkorta, J. Elguero, O. Mo, M. Yanez, J. E. del Bene
Ab Initio Study of the Structural, Energetic, Bonding, and IR Spectroscopic Properties of Complexes with Dihydrogen Bonds
J. Phys. Chem. A, 106 , 9325-9330 (2002).
I. Alkorta and J. Elguero
Discrimination of hydrogen-bonded complexes with axial chirality
J. Chem. Phys. 117, 6463-6468 (2002)
DOI: 10.1063/1.1504710
E. Espinosa, I. Alkorta, J. Elguero, E. Molins
From weak to strong interactions: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X-H...F-Y systems
J. Chem. Phys. 117, 5529-5542 (2002)
I. Alkorta, I. Rozas, J. Elguero
Interaction of Anions with Perfluoro Aromatic Compounds
J. Am. Chem. Soc. 124, 8593-8598 (2002)
J. E. del Bene, S.A. Perera, R.J. Barlett, J. Elguero, I. Alkorta, C. Lopez-Leonardo, M. Alajarin
3hJ(15N-31P) Spin-Spin Coupling Constants across N-H···O-P Hydrogen Bonds
J. Am. Chem. Soc. 124, 6393-6397 (2002).
A theoretical study of the origin of rotational barriers in push-pull ethylenes
Theochem, 585, 27-34 (2002)
Triaziridine and tetrazetidine vs. cyclic water trimer and tetramer: A computational approach to the relationship between molecular and supramolecular conformational analysis
Phys. Chem. Chem. Phys., 4 , 2123 - 2129 (2002)
Interaction of adenine with synthetic receptors: a theoretical study
J. Chem. Soc., Perkin Trans. 2, 894 - 898 (2002)
Influence of Intermolecular Hydrogen Bonds on the Tautomerism of Pyridine Derivatives
J. Org. Chem. 67, 1515-1519 (2002)
Ibon Alkorta, and Jose Elguero
"Self-Discrimination of Enantiomers in Hydrogen-Bonded Dimers"
J. Am. Chem. Soc. 124,1488-1493 (2002)
DOI: 10.1021/ja011348c
I. Alkorta, I. Rozas, J. Elguero
Theoretical study of the Si-H group as potential hydrogen bond donor
Int. J. Quantum Chem. 86, 122-129 (2002)
2001
P. Prieto, A. de la Hoz, I. Alkorta, I. Rozas, J. Elguero
Strained pi-systems as hydrogen bond acceptors: The case of benzyne
Chem. Phys. Lett. 350 , 325-330 (2001)
I. Rozas, I. Alkorta, J. Elguero
Intramolecular Hydrogen Bonds in ortho-Substituted Hydroxybenzenes and in 8-Susbtituted 1-Hydroxynaphthalenes: Can a Methyl Group Be an Acceptor of Hydrogen Bonds?
J. Phys. Chem. A 105, 10462-10467 (2001)
I. Alkorta, I. Rozas, J. Elguero
A theoretical and experimental study of the interaction of C6F6 with electron donors
Struct. Chem. 12, 459-464 (2001).
C. Foces-Foces, A. Echevarría, N. Jagerovic, I. Alkorta, J. Elguero, U. Langer, O. Klein, M. Minguet-Bonvehí, H. H. Limbach
“A Solid-State NMR, X-ray Diffraction, and ab Initio Computational Study of Hydrogen-Bond Structure and Dynamics of Pyrazole-4-Carboxylic Acid Chains”
J. Am. Chem. Soc., 123, 7898-7906 (2001).
I. Alkorta, I. Rozas, O. Mo, M. Yanez, J. Elguero
Hydrogen bond vs. proton transfer between neutral molecules in the gas phase
J. Phys. Chem. A 105, 7481-7485 (2001)
E. Espinosa , I. Alkorta , I. Rozas , J. Elguero , E. Molins
About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions
Chem. Phys. Lett. 336 , 457-461 (2001)
Ibon Alkorta, Isabel Rozas, and Jose Elguero
Transition metals as hydrogen bond acceptors: a theoretical study
Theochem 537, 139-150 (2001)
Ibon Alkorta, Isabel Rozas, and Jose Elguero
Molecular Complexes between Silicon Derivatives and Electron-Rich Groups
J. Phys. Chem. A 105, 743-749 (2001)
2000
I. Alkorta, J. Elguero
Basicity and proton transfer in proton sponges and related compounds: an ab initio study
Struct. Chem. 11, 335-340 (2000).
C. Foces-Foces, I. Alkorta, J. Elguero
"Supramolecular structure of 1H-pyrazoles in the solid state: a crystallographic and ab initio study"
Acta Cryst. B56, 1018-1028 (2000)
I. Rozas, I. Alkorta, J. Elguero
"The behaviour of ylides containing N, O and C atoms as hydrogen bond acceptors"
J. Am. Chem. Soc., 122, 11154-11161 (2000).
Janet E. Del Bene, S. Ajith Perera, Rodney J. Bartlett, Ibon Alkorta, and Jose Elguero
""4h J(31 P- 31 P) Coupling Constants through N-H + -N Hydrogen Bonds: A Comparsion of Computed ab Initio and Experimental Data"
J. Phys. Chem. A 104, 7165-7166 (2000)
Jose M. Orza, M. Victoria Garcia, Ibon Alkorta and Jose Elguero
"Vibrational spectra of 3,5-dimethylpyrazole and deuterated derivatives"
Spect. Acta A, 56, 1469-1498 (2000)
Jesus M. Ugalde, Ibon Alkorta, and Jose Elguero
"Water Clusters: Towards an Understanding Based on First Principles of Their Static and Dynamic Properties"
Angew. Chem. Int. Ed. 39,717-721 (2000)
Angew. Chem., 112, 733-737 (2000)
I. Alkorta, L. Barrios, I. Rozas, and J. Elguero
"Comparison of models to correlate electron density at the bond critical point and bond distance"
Theochem 496, 131-137 (2000).
I. Alkorta, , I. Rozas, and J. Elguero
"Effect of fluorine substitution on hydrogen bond interactions"
J. Fluorine Chem. 101, 233-238 (2000).
1999
Isabel Rozas, Ibon Alkorta and Jose Elguero
"Monohydride and monofluoride derivatives of B, Al, N and P. A theoretical study of their ability as hydrogen bond acceptors"
J. Phys. Chem. A 103, 8861-8869 (1999).
Ibon Alkorta, Isabel Rozas, Jose Elguero
"How strong can be the complexes between methane radical cation and noble gas atoms?"
Chem. Phys. Lett. 311, 281-291 (1999).
I. Alkorta and J. Elguero
"A general equation holds for the geometry of hydrogen bonds with O and N acceptors"
Struc. Chem. 10,159-161 (1999).
I. Alkorta and J. Elguero
"A theoretical study of strong hydrogen bonds between neutral molecules.The case of amine oxides and phosphine oxides as hydrogen bond acceptors"
J. Phys. Chem A. 103, 272-279 (1999).
1998
I. Alkorta, I. Rozas, and J. Elguero
"A computational approach to intermolecular proton transfer in the solid state: assistance by proton acceptor molecules"
J. Chem. Soc. Perkin II, 1998, 2671–2675
I. Alkorta and J. Elguero
"1,2-Proton shifts in pyrazole and related systems: a computational study of [1,5]-sigmatropic migrations of hydrogen and related phenomena"
J. Chem. Soc. Perkin II, 1998 , 2497–2503
I. Rozas, I. Alkorta, and J. Elguero,
" Bifurcated hydrogen bonds: Three-centered interactions"
J. Phys. Chem. A, 102 , 9925-9932 (1998)
I. Alkorta, N. Campillo, I. Rozas, and J. Elguero
"Ring strain and hydrogen bond acidity"
J. Org. Chem. 63, 7759-7763 (1998)
I. Alkorta, I. Rozas, and J. Elguero
"Charge transfer complexes between dihalogen compounds and electron donors"
J. Phys. Chem. A 102, 9278-9285 (1998)
I. Alkorta, I. Rozas and J. Elguero
" The additive properties of the electron density at the bond critical points in hydrogen-bonded complexes"
Theochem 452, 227-232 (1998).
I. Alkorta, I. Rozas and J. Elguero
"Radicals as hydrogen bond acceptors"
Ber. Bunsenges. Phys. Chem., 102, 429-435 (1998)
I. Alkorta, I. Rozas and J. Elguero
"An extension of the bond lenght-bond order relationship from Covalent bond to van der Waals interactions"
Struct. Chem. 9, 243-247 (1998).
I. Alkorta, I. Rozas, and J. Elguero
"Non-convenional hydrogen bonds"
Chem. Soc. Rev. 27, 163-170 (1998)
DOI: 10.1039/a827163z
I. Alkorta, I. Rozas, and J. Elguero
"Isocyanides as hydrogen bond acceptors"
Theor. Chem. Acc., 99, 116-123 (1998)
1997
M. Ramos, I. Alkorta, J. Elguero, N.S. Golubev, G.S. Denisov, H. Benedict and H.H. Limbach
"Theoretical study of the influence of electric fields on hydrogen-bonded acid-base complexes"
J. Phys. Chem. 101, 9791-9800 (1997).
I. Alkorta, I. Rozas and J. Elguero
"An attractive interaction betwen the pi-cloud of C6F6 and eletron donor atoms"
J. Org. Chem. 62, 4687-4691 (1997).
I. Rozas, I. Alkorta and J. Elguero
"Unusual hydrogen bonds: H···pi interactions"
J. Phys. Chem. A, 101, 9457-9463 (1997).
J. Phys. Chem. A, 102, 2398 (1998)
I. Rozas, I. Alkorta and J. Elguero
"Field effects on Dihydrogen Bonded Systems"
Chem. Phys. Lett. 275, 423-428 (1997).
I. Rozas, I. Alkorta and J. Elguero
"Inverse hydrogen-bonded complexes"
J. Phys. Chem. A, 101, 4236-4244 (1997)
1996
J. Phys. Chem. 100, 19367-19370 (1996)
I. Alkorta, J. Elguero and C. Foces-Foces
"Dihydrogen bonds (A-H...H-B)"
Chem. Commun., 1996, 1633
I. Alkorta and S. Maluendes
"Theoretical study of CH...O hydrogen bonds in H2O-CH3F, H2O-CH2F2, and H2O-CHF3"
J. Phys. Chem., 99, 6457-60 (1995)
For reprints contact us:
ibon alkorta, jose elguero
Instituto de Quimica Medica (CSIC)
Juan de la Cierva, 3
28006-Madrid
Spain