2012 2011 2010 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 1999 1998
2012
D. Sanz, R, M. Claramunt, I. Alkorta, G. Sanchez-Sanz, J. Elguero
The structure of glibenclamide in the solid state
Mag. Reson. Chem. 50, 246-255 (2012)
DOI: 10.1002/mrc.2868
I. Alkorta, J. Elguero
Prototropic tautomerism of 5-aryloxy-1(2)H-tetrazoles
Mag. Reson. Chem. 50, 193-195 (2012)
DOI: 10.1002/mrc.2866
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
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
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
J. E. Del Bene, I. Alkorta, J. Elguero
Structures, Energies, and Spin-Spin Coupling Constants of Methyl-Substituted 1,3-Diborata-2,4-diphosphoniocyclobutanes: Four-member B-P-B-P Rings B2P2(CH3)nH8-n, with n = 0, 1, 2, 4
J. Phys. Chem. A 115, 10502-10510 (2011)
DOI: 10.1021/jp206801x
R. S. G. R. Seixas, A. M. S. Silva, I. Alkorta, J. Elguero
An experimental NMR and computational study of 4-quinolones and related compounds
Monatsh Chem 142, 731-742 (2011)
DOI: 10.1007/s00706-011-0473-y
D. Sanz, R. M. Claramunt, M. A. Garcia, I. Alkorta, J. Elguero
A 13C and 15N experimental NMR and theoretical study of the structure of linear primary aliphatic amines and ammonium salts: from C1 to C18
Tetrahedon, 67, 4633-4639 (2011)
DOI: 10.1016/j.tet.2011.04.067
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
J. E. Del Bene, I. Alkorta, J. Elguero
Structures, Energies, and Spin-Spin Coupling Constants of Fluoro-Substituted 1,3-Diborata-2,4-diphosphoniocyclobutanes: Four-Member B-P-B-P Rings B2P2FnH8_n with n = 0, 1, 2, 4
J. Phys. Chem. A, 115, 4511-4520 (2011)
DOI: 10.1021/jp200535g
2010
I. Alkorta,J. Elguero, R. M. Claramunt, C. Lopez, D. Sanz
A theoretical multinuclear NMR study of pyrazolylborates"
Het. Comm. 16, 261-268 (2010)
DOI: 10.1515/HC.2010.008
I. Alkorta, J. Elguero
A theoretical NMR study of ortho and para-substituted benzenes compared with silabenzenes, pyridines and phosphabenzenes
Magn. Reson. Chem. 48, S32-S37 (2010)
DOI: 10.1002/mrc.2586
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
J. E. Del Bene, Ibon Alkorta, J. Elguero, O. Mo, M. Yanez
Structural and Electronic Effects on One-Bond Spin?Spin Coupling Constants 1J(B-N), 1J(B-H), and 1J(B-F) for Complexes of Nitrogen Bases with BH3 and Its Fluoro-Substituted Derivatives
J. Phys. Chem. A, 114, 12775-12779 (2010)
DOI: 10.1021/jp1085747
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
G. Jacob, G. Herve, I. Alkorta, J. Elguero
An experimental and theoretical study of 1J(13C-14N) coupling constants in nitro-aromatic and nitro-heteroaromatic compounds
J. Mol. Struct. 979, 180-185 (2010)
DOI: 10.1016/j.molstruc.2010.06.022
I. Alkorta, J. Elguero
Influence of the basis set on the calculation of the absolute 13C shieldings of methyl derivatives (CH3X with X = CH3, CN, NH2, NO2, OH, F) with special emphasis in the cases of X = Cl, Br, SH, SeH, and PH2
Struct. Chem. 21, 755-759 (2010)
DOI: 10.1007/s11224-010-9608-8
J. E. Del Bene, I. Alkorta, J. Elguero
Two-, three-, and four-bond N-F spin-spin coupling constants in fluoroazines
Mol. Phys. 108, 1367-1373 (2010)
DOI:10.1080/00268971003692018
J E. Del Bene, I. Alkorta, J. Elguero
Ab Initio EOM-CCSD Investigation of One-Bond C-C, N-C, and N-N Spin-Spin Coupling Constants in Fluoroazines
J. Phys. Chem. A 114, 5205-5210 (2010).
DOI:10.1021/jp100649k
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
I. Alkorta, J. Elguero
A theoretical study of the stationary structures of the methane surface with special emphasis on NMR properties
Chem. Phys. Lett. 489, 35-38 (2010)
DOI:10.1016/j.cplett.2010.02.051
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
J. E. Del Bene, I. Alkorta, J. Elguero
Probing 1J(C-F) and nJ(F-F) Spin-Spin Coupling Constants for Fluoroazines: An Ab Initio Theoretical Investigation
J. Phys. Chem. A, 114, 2637-2643 (2010)
DOI: 10.1021/jp910040w
I. Alkorta, F. Blanco, J. Elguero
A SOPPA theoretical study of the spin-spin coupling constants of all fluorobenzenes C6HnF6-n (n = 0-5)
J. Mol. Struct. 964, 119-125 (2010)
DOI: 10.1016/j.molstruc.2009.11.019
I. Alkorta, F. Blanco, J. E. Del Bene, J. Elguero, L. Hernandez-Folgado, M.L. Jimeno
Difluorobenzenes revisited: an experimental and theoretical study of spin-spin coupling constants for 1,2-, 1,3-, and 1,4-difluorobenzene
Magn. Reson. Chem. 48, 68-73 (2010)
DOI: 10.1002/mrc.2543
2009
J.E. Del Bene, I. Alkorta, J. Elguero
A Systematic Comparison of Second-Order Polarization Propagator Approximation and Equation-of-Motion Coupled Cluster Singles and Doubles C-C, C-N, N-N, C-H, and N-H Spin-Spin Coupling Constants
J. Phys. Chem. A 113, 12411-12420 (2009)
DOI: 10.1021/jp902089g
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
I. Alkorta, J. E. Del Bene, J Elguero, O. Mo, M. Yanez
A theoretical study of diborenes HLB=BLH for L=CO, NH3, OH2, PH3, SH2, ClH: structures, energies, and spin-spin coupling constants
Theor. Chem. Acc. 124, 187-195 (2009)
DOI:10.1007/s00214-009-0599-8
J. E. Del Bene, I. Alkorta, J. Elguero
Characterizing Complexes with F-Li...N, H-Li...N, and CH3Li.. Lithium Bonds: Structures, Binding Energies, and Spin-Spin Coupling Constants
J. Phys. Chem. A 113, 10327-10334 (2009)
DOI:10.1021/jp9035919
J.E. Del Bene, M. Yanez, I. Alkorta, J. Elguero
An Ab Initio Study of the Structures and Selected Properties of 1,2-Dihydro-1,2-azaborine and Related Molecules
J. Chem. Theory Comput. 5, 2239-2247 (2009)
DOI:10.1021/ct900128v
J. E. Del Bene, I. Alkorta, J. Elguero
Characterizing Complexes with F-Li+-F Lithium Bonds: Structures, Binding Energies, and Spin-Spin Coupling Constants
J. Phys. Chem. A 113,8359-8365 (2009)
DOI:10.1021/jp9020917
J. I. Wu, F. G. Puhlhofer, P. von Rague Schleyer, R. Puchta, B. Kiran, M. Mauksch, N. J. R. van Eikema Hommes, I. Alkorta, J. Elguero
The Effect of Perfluorination on the Aromaticity of Benzene and Heterocyclic Six-Membered Rings
J. Phys. Chem. A, 113, 6789-6794 (2009)
DOI:10.1021/jp902983r
I. Alkorta, J. Elguero, H.H. Limbach, I. G. Shenderovich, T.Winkler
A DFT and AIM analysis of the spin-spin couplings across the hydrogen bond in the 2-fluorobenzamide and related compounds
Mag. Reson. Chem. 47, 585-592 (2009)
DOI:10.1002/mrc.2433
Y. Benchabane, G. Boyer, S. Humbel, I. Alkorta, J. Elguero
A theoretical and NMR experimental study of N1,N3-di(3-aminoacridin-6-yl)-isophthalamide and N2,N6-di(3-aminoacridin-6-yl)-2,6-dicarboxamide
J. Mol. Struct. 928, 132-137 (2009)
DOI:10.1016/j.molstruc.2009.03.028
D. Santa Maria, R. M. Claramunt, I. Alkorta, J. Elguero
The behavior of Gliclazide in solution and in the solid state: a case of organic compound presenting a solid-solution structure
Mag. Reson. Chem. 47, 472-477 (2009)
DOI:10.1002/mrc.2414
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. 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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J. E. Del Bene, I. Alkorta, J. Elguero
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 Molecules with C, N, and O Double and Triple Bonds and Selected F-Substituted Derivatives
J. Chem. Theory Comput., 2009, 5, 208-216
DOI: 10.1021/ct800321b
2008
M. Yanez, O. Mo, 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).
DOI: 10.1021/ct8002699
G. Ballano, A. I. Jimenez, C. Cativiela, R. M. Claramunt, D. Sanz, I. Alkorta, J. Elguero
Structure of N,N'-Bis(amino acids) in the Solid State and in Solution. A 13C and 15N CPMAS NMR Study
J. Org. Chem. 73, 8575-8578 (2008)
DOI: 10.1021/jo801362q
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).
DOI: 10.1007/s11224-008-9365-0
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).
DOI: 10.1002/mrc.2304
W. Holzer, R. M Claramunt,, C. Lopez, I. Alkorta, J. Elguero
A study in desmotropy
Solid State Nuc. Mag. Res. 34, 68–76 (2008)
DOI: 10.1016/j.ssnmr.2007.12.002
I. Alkorta, J. Elguero
Cation dinitrogen complexes [N2...X...N2]+, X= H+, Li+, Na+, Be2+, Mg2+
Solid State Nuc. Mag. Res. 34, 105-109 (2008).
DOI: 10.1016/j.ssnmr.2008.03.003
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
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)
DOI: 10.1002/mrc.2272
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
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).
Doi: 10.1021/ct800111j
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)
Doi: 10.1002/mrc.2209
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, P. F. Provasi, G. A. Aucar , J. Elguero
A computational study of 2JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods
Mag. Res. Chem. 46, 356-361 (2008).
Doi: 10.1002/mrc.2181
2007
D. Sanz, R.M. Claramunt, I. Alkorta, J. Elguero
The use of chemical shifts vs. coupling constants for studying tautomerism: a combined experimental and theoretical approach
Struct. Chem. 18, 703-708 (2007).
Doi: 10.1007/s11224-007-9208-4
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
I. Alkorta, F. Blanco, J. Elguero
Statistical analysis of 13C and 15N NMR chemical shifts from GIAO/B3LYP/6-311++G** calculated absolute shieldings
Mag. Res. Chem. 45, 797–800 (2007).
Doi: 10.1002/mrc.2053
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
D. Sanz , R. M. Claramunt, A. Saini, V. Kumar , R. Aggarwal, S. P. Singh, I. Alkorta, J. Elguero
Pyrazolo[1,5-a]pyrimidines. A combined multinuclear magnetic resonance (1H, 13C, 15N, 19F) and DFT approach to their structural assignment”
Mag. Reson. Chem. 45, 513 – 517 (2007).
Doi: 10.1002/mrc.1992
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
M.-L. Jimeno, I. Alkorta, J. Elguero
An experimental and DFT analysis of coupling constants in [31P(CH3)nH(4−n)]+ systems where n = 0–4 with a note on [14N(C2H5)4]+ and [31P(C2H5)4]+
J. Mol Struct. 837, 147–152 (2007)
Doi: 10.1016/j.molstruc.2006.10.015
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)
Doi: 10.1021/ct600351p
J. E. Del Bene, J. Elguero, I. Alkorta, M. Yáñez, O. Mó
Attacking Boron Nucleophiles: NMR Properties of Five-Membered Diazaborole Rings
J. Phys. Chem. A 111, 419 – 421 (2007).
Doi: 10.1021/jp067823g
2006
J. E. 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).
Doi: 10.1021/jp0628737
M. L. Jimeno, I. Alkorta, J. Elguero , J. E. Del Bene
Computed coupling constants in X(CH3)nH(4-n) moieties where X = 13C and 15N+, and n = 0-4: comparisons with experimental data
Mag. Res. Chem. 44, 698-707 (2006).
Doi: 10.1002/mrc.1840
R. M. Claramunt, M. D. Santa María, D. Sanz, I. Alkorta, J. Elguero
A 1H, 13C and 15N NMR study in solution and in the solid state of six N-substituted pyrazoles and indazoles.
Magn. Reson. Chem. 44, 566-570 (2006).
Doi: 10.1002/mrc.1775
2005
R. M. Claramunt, C. López, S. Lott, M. D. Santa María, I. Alkorta, J. Elguero
Solid-State NMR Study of the Tautomerism of Acetylacetone Included in a Host Matrix.
Helv. Chim. Acta 88, 1931-1942 (2005).
R. M. Claramunt, D. Sanz, I. Alkorta, J. Elguero
A theoretical study of multinuclear coupling constants in pyrazoles
Mag. Res. Chem. 43, 985-991 (2005).
Doi: 10.1002/mrc.1671
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
A. Fruchier, V. Vicente, I. Alkorta, J. Elguero
Theoretical study of 31P, 31P coupling constants in Cyclotriphosphazenes
Magn. Reson. Chem.;43: 471–474 (2005).
DOI: 10.1002/mrc.1569
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
2004
I. Alkorta, J. Elguero
A GIAO/DFT study of 1H, 13C and 15N shieldings in amines and its relevance in conformational analysis
Mag. Res. Chem. 42, 955-961 (2004).
DOI: 10.1002/mrc.1460
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
I. Alkorta, J. Elguero, A. Fruchier, N. Jagerovic, G. P. A. Yap
The structure of 1-formyl-3-phenyl-D2-pyrazoline in the gas phase (DFT calculations), in solution (NMR) and in the solid state (X-ray crystallography).
J. Mol. Struct., 689, 251-254 (2004)
I. Alkorta, J. Elguero
Fluorine-fluorine interactions: NMR and AIM analysis.
Struct. Chem. 15, 117-120 (2004)
R. M. Claramunt, C. López, I. Alkorta, J. Elguero, R. Yang, S. Schulman
The tautomerism of Omeprazole in solution: a 1H and 13C NMR study
Mag. Res. Chem. 42,712-714 (2004).
W. Holzer, C. Kautsch, C. Laggner, R. M. Claramunt, M. Pérez-Torralba, Ibon Alkorta and José Elguero
On the tautomerism of pyrazolones: the geminal 2J[pyrazole C-4,H-3(5)] spin coupling constant as a diagnostic tool
Tetrahedron, 60, 6791-6805 (2004).
A. Barros, A. M. S. Silva, I. Alkorta, J. Elguero
Synthesis, experimental and theoretical NMR study of 2?-hydroxychalcones bearing a nitro substituent on their B ring
Tetrahedron, 60, 6513-6521 (2004).
J.E. Del Bene, J. Elguero, I. Alkorta
Computed Spin-Spin Coupling Constants (1JX-Y) in Molecules HmX-YHn for X and Y = 13C, 15N, and 31P: Comparisons with Experiment and Insights into the Signs of 1JX-Y
J. Phys. Chem. A 108, 3662-3667 (2004).
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)
I. Alkorta, J. Elguero, M. Eckert-Maksic, Z. B. Maksic
Influence of the H/F replacement on the homoaromaticity of homotropylium ion: a GIAO/DFT theoretical study
Tetrahedron 60, 2259–2265 (2004)
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).
2003
J. E. Del Bene, I. Alkorta, J. Elguero
Computed EOM-CCSD 19F-19F Spin-Spin Coupling Constants in Small Organic Molecules
Z. Phys. Chem. 217, 1565–1575 (2003)
C. López-Leonardo, M. Alajarín, P. Llamas-Lorente, D. Bautista, M. L. Jimeno, I. Alkorta, J. Elguero
The Molecular Structure and NMR Properties of P-Phosphinoylmethyl Aminophosphonium Salts
Struct. Chem. 14, 391-397 (2003)
I. Alkorta, J. Elguero
Review: GIAO Calculations of Chemical Shifts in Heterocyclic Compounds
Struct. Chem. 14, 377-389 (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)
I. Alkorta, J. Elguero
The influence of chain-elongation on Karplus-type relationships: a DFT study of scalar coupling constants in polyacetylene derivatives
Org. Biomol. Chem. 1, 585-587 (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
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).
R. M. Claramunt, P. Cornago, D. Sanz, M. D. Santa María, C. Foces-Foces, I. Alkorta, J. Elguero
1-Benzoylazoles: an experimental (NMR and crystallography) and theoretical study
J. Mol. Struct., 605, 199-212 (2002)
R. Faure, A. Frideling, J.-P. Galy, I. Alkorta, J. Elguero
Synthesis, 1H and 13C NMR study of pyrazoles derived from chiral cyclohexanones (3-methylcyclohexanone, menthone, pulegone, dihydrocarvone and carvone)
Heterocycles, 57, 307-316 (2002).
2001
A. M. S. Silva, I. Alkorta, J. Elguero, V. L. M. Silva
A 13C NMR study of the structure of four cinnamic acids and their methyl esters.
J. Mol. Struct., 595, 1-6 (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).
R.M. Claramunt, D. Sanz, I. Alkorta , J. Elguero, C. Foces-Foces, A.L. Llamas-Saiz
"Ab initio study of azolides: energetics and spectroscopic properties"
J. Heterocyclic Chem. 38, 443-450 (2001) .
I. Alkorta , I. Rozas, J. Elguero,
"An ab initio study of the NMR properties (absolute shieldings and NICS) of a series of significant aromatic and antiaromatic compounds"
Tetrahedron 57, 6043-6049 (2001)
I. Alkorta , J. Elguero, A. Fruchier, D. J. Macquarrie, A. Virgili
"Aminopropylsilanes versus silatranes: an experimental and theoretical study"
J. Organomet. Chem. 625, 148-153 (2001) .
R.M. Claramunt , C. Lopez, A. Schmidpeter , A. Willhalm, J. Elguero, I. Alkorta
"13C and 15N NMR shieldings of 1,2,4-diazaphospholes in the solid state and in solution"
Spectroscopy 15, 27-32 (2001)
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)
Concepcion Lopez, Rosa M. Claramunt, Ibon Alkorta, Jose Elguero
Solution and solid state (CPMAS) NMR studies of the tautomerism of six-membered heterocyclic compounds related to 2-pyridones"
Spectroscopy, 14, 121-126 (2000)
1999
I. Alkorta, J. Elguero
"Can aromaticity be described with a single parameter? Benzene vs cyclohexatriene"
New. J. Chem., 23, 951-954 (1999).
R. M. Claramunt, I. Alkorta, and J. Elguero
"Fluoropyrazoles: an ab initio study"
Heteocycles, 51, 355-360 (1999).
1998
M.L. Jimeno, I. Alkorta, J. Elguero, J.E. Anderson, R. M. Claramunt and J.L. Lavandera
"The conformation of dibenzocyclooctadiene: an experimental and theoretical NMR study"
New. J. Chem. 1998, 1079-1083.
I. Alkorta and J. Elguero
" Ab initio (GIAO) calculations of absolute shieldings for representative compounds containing 1(2) H, 6(7) Li, 11B, 13C, 14(15) N, 17O, 19F, 29Si, 31P, 33S and 35Cl nuclei"
Struct. Chem. 3, 187-202 (1998).
I. Alkorta and J. Elguero
"Ab initio hybrid DFT– GIAO calculations of the shielding produced by carbon– carbon bonds and aromatic rings in 1 H NMR spectroscopy"
New J. Chem., 1998, 381-385.
For reprints contact us:
ibon alkorta, jose elguero
Instituto de Quimica Medica (CSIC)
Juan de la Cierva, 3
28006-Madrid
Spain