List of publications on other studies
To see the abstract/pdf, click on the title of the article.
For reprints contact us:
ibon alkorta,
jose elguero
Computational chemistry group-IQM
Instituto de Química Médica
CSIC
K. K. Zborowski, I. Alkorta, J. Elguero, L.M. Proniewicz
Calculation of the HOMA model parameters for the carbon-boron bond
Struct. Chem. 23, 595-600 (2012)
DOI: 10.1007/s11224-011-9907-8
M. R. Sundberg, K.K. Zborowski, I. Alkorta
Multiple 3c-2e bonding of methane with metal cations
Chem. Phys. Lett. 515, 210-213 (2011)
DOI: 10.1016/j.cplett.2011.09.037
I. Alkorta, J. Elguero, P.L.A. Popelier
Thermodynamic and kinetic effects of Lewis acid complexation on a Schiff base present in two tautomeric forms
J. Phys. Org. Chem. 24, 744-750 (2011)
DOI: 10.1002/poc.1813
I. Alkorta, J.Elguero
Modeling the allosteric effect: modification of the tautomerism by intermolecular interactions and extension to molecular wires
Struct. Chem. 22, 707-715 (2011)
DOI: 10.1007/s11224-011-9749-4
I. Alkorta, J. Elguero, C. Roussel
A theoretical study of the conformation, basicity and NMR properties of 2,2'-, 3,3'- and 4,4'-bipyridines and their conjugated acids
Comp. Theor. Chem. 966, 334-339 (2011)
DOI: 10.1016/j.comptc.2011.03.034
A. Sola, R. A. Orenes, M. A. Garcia, R. M. Claramunt, I. Alkorta, J. Elguero, A. Tarraga, P. Molina
Unprecedented 1,3-Diaza[3]ferrocenophane Scaffold as Molecular Probe for Anions
Inorg. Chem. 50, 4212-4220 (2011)
DOI: 10.1021/ic102314r
I. Alkorta, J. Elguero, Janet E. Del Bene, Otilia Mo, Manuel Yanez
New Insights into Factors Influencing B N Bonding in X:BH3-nFn and X:BH3-nCln for X=N2, HCN, LiCN, H2CNH, NF3, NH3 and n=0-3: The Importance of Deformation
Chem. Eur. J. 16, 11897-11905 (2010)
DOI: 10.1002/chem.201001254
S. Graus, R. M. Tejedor, S. Uriel, J. L. Serrano, I. Alkorta, J. Elguero
Crystallization of an Achiral Cyclohexanone Ethylene Ketal in Enantiomorphs and Determination of the Absolute Structure
J. Am. Chem. Soc. 132, 7862-7863 (2010)
DOI: 10.1021/ja1025062
M. P. Coles, M. S. Khalaf, R. M. Claramunt, M. A. Garcia, I. Alkorta, J. Elguero
Double proton transfer in crystals of 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a] pyrimidine (hppH): 13C and 15N CPMAS NMR study of (hppH)2
J. Phys. Org. Chem. 23, 526-535 (2010)
DOI: 10.1002/poc.1636
J. M. Oliva, P. von Rague Schleyer, G. Aullon, J. I. Burgos, A. Fernandez-Barbero, I. Alkorta
On the electronic structure and stability of icosahedral r-X2Z10H12 and Z12H122- clusters; r = {ortho, meta, para}, X = {C, Si}, Z = {B, Al}
Phys. Chem. Chem. Phys. 12, 5101-5108 (2010)
DOI: 10.1039/b924322d
D. Sanz, R.M. Claramunt, I. Alkorta, J. Elguero
The solid-state structure of primary fatty amines: True amines or ammonium amides?
J. Mol. Stuct. 969, 106-110 (2010)
DOI: 10.1016/j.molstruc.2010.01.049
G. I. Hawe, I. Alkorta, P.L. A. Popelier
Prediction of the Basicities of Pyridines in the Gas Phase and in Aqueous Solution
J. Chem. Inf. Model. 2010, 50, 87-96.
DOI: 10.1021/ci900396k
M. Yanez, P. Sanz, O. Mo, I. Alkorta, J. Elguero
Beryllium Bonds, Do They Exist?
J. Chem. Theory Comput. 5, 2763-2771 (2009)
DOI: 10.1021/ct900364y
F. Blanco, I. Alkorta, J. Elguero
Barriers about Double Carbon-Nitrogen Bond in Imine Derivatives (Aldimines, Oximes, Hydrazones, Azines)
Croat. Chem. Acta 82, 173-183 (2009)
I. Alkorta, F. Blanco, J. Elguero
Does 7-norcaranone (bicyclo[4.1.0]heptan-7-one) exist?
Theochem, 896, 92-95 (2009)
DOI: 10.1016/j.theochem.2008.11.005
F. Reviriego, I. Alkorta, J. Elguero
Desmotropy in reduced plumbagins: alpha- and beta-Dihydroplumbagins
J. Mol. Struct. 891, 325-328 (2008).
Doi: 10.1016/j.molstruc.2008.04.002
P. Cornago,R. M. Claramunt, L.Bouissane, I. Alkorta, J. Elguero
A study of the tautomerism of ß-dicarbonyl compounds with special emphasis on curcuminoids
Tetrahedron 64, 8089–8094 (2008)
Doi: 10.1016/j.tet.2008.06.065
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)
Doi: 10.1007/s11224-008-9290-2
I. Alkorta, F. Blanco, J. Elguero
Acid Properties of Porphyrins and Related Systems
Russ. J. Gen. Chem. 78, 784-792 (2008)
Doi: 10.1134/S1070363208040385
289 I. Alkorta, F. Blanco, J. Elguero
Theoretical study of racemization in chiral alkenylidene truxenes
J. Phys. Org. Chem. 21, 381-386 (2008).
Doi: 10.1002/poc.1350
I. Alkorta, Fernando Blanco, José Elguero
Computational studies of the structure of aldazines and ketazines. Part 1. Simple compounds
Arkivoc vii, 48-56 (2008).
Download from the journal web page, it is free!!
F. Blanco, I. Alkort, J. Elguero
Computational studies of the structure of aldazines and ketazines: Part 2. Halogen and alpha,beta-unsaturated derivatives
Theochem, 847, 25–31 (2007)
Doi: 10.1016/j.theochem.2007.08.026
R. Herrero, J. Z. Dávalos, J.L. M. Abboud, I. Alkorta, I. Koppel, I.A. Koppel, T. Sonoda, M. Mishima
“The intrinsic (gas-phase) acidities of bridgehead alcohols. An experimental (FT-ICR) and computational study”
Int. J. Mass Spectr., 267, 302–307 (2007).
Doi: 10.1016/j.ijms.2007.02.056
M. D. Santa María, R. M. Claramunt, I. Alkorta, J. Elguero
A theoretical and experimental study of the fluxional behaviour of molybdenum dihydrobis- and hydrotris-pyrazolylborates
Dalton Trans, 2007, 3995-399
Doi: 10.1039/b705703b
I. Alkorta, I. Rozas, J. Elguero
Theoretical study of neutral and protonated triple bonded molecules formed between C, N, Si, P, B and Al
Theor. Chem. Acc. 118, 533–539 (2007)
Doi: 10.1007/s00214-007-0340-4
O. Mó, M. Yánez, A. Martín-Pendás, I. Alkorta, J. Elguero, J. E. Del Bene
Unusual substituent effects on the bonding of iminoboranes
PCCP 9, 3970–3977 (2007)
Doi: 10.1039/b702480k
I. Vidal, S.Melchor, I. Alkorta, J. Elguero, M.R. Sundberg, J.A. Dobado
On the Existence of a-Agostic Bonds: Bonding Analyses of Titanium Alkyl Complexes
Organomet. 25, 5638-5647 (2006)
Doi: 10.1021/om0608197
J. E. Del Bene, I. Alkorta, J. Elguero
The structure of protonated HCP: A classical or non-classical ion?
Chem. Phys. Lett. 429, 23-26 (2006).
Doi: 10.1016/j.cplett.2006.08.012
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).
Doi: 10.1016/j.cplett.2006.07.098
I. Alkorta, J. Elguero
The carbon-carbon bond dissociation energy as a function of the chain length
Chem. Phys. Lett. 425, 221–224 (2006).
Doi: 10.1016/j.cplett.2006.05.050
B. Abarca, I. Alkorta, R. Ballesteros, F. Blanco, M. Chadlaoui, J. Elguero, F. Mojarrad
“3-(2-Pyridyl)-[1,2,3]triazolo[1,5-a]pyridines. An experimental and theoretical (DFT) study of the ring–chain isomerization”
Org. Biomol. Chem., 3 , 3905–3910 (2005).
Doi: 10.1039/b510535h
O. Mo, M. Yańez, M. Eckert-Maksic, Z. B. Maksic, I. Alkorta, J. Elguero
Periodic Trends in Bond Dissociation Energies. A Theoretical Study
J. Phys. Chem. A, 109, 4359-4365 (2005).
Doi: 10.1021/jp050857o
I. Alkorta, O. Picazo
Influence of protonation on the properties derived from electron density
Arkivoc, ix, 305-320 (2005).
Download from the journal web page (it's free)
E. Quintanilla, J.Z. Davalos, J.L.M. Abboud, I. Alkorta
Acidity and basicity of cyclobutanes
The Chemistry of Cyclobutanes, pg. 177-211, Ed. Z. Rappoport and J.F. Liebaman, Patai Series: The Chemistry of Functional Groups
I. Alkorta, J. Elguero
Polyynes vs. Cumulenes: Their Possible Use as Molecular Wires
Struct. Chem. 16, 77-79 (2005)
Doi: 10.1007/s11224-005-1089-9
I. Alkorta, J. Elguero
Classical versus redox tautomerism: substituent effects on the keto/enol and sulfoxide/sulfenic acid equilibria
Tet. Lett. 45, 4127-4129 (2004).
Doi: 10.1016/j.tetlet.2004.03.141
I. Alkorta, J. Elguero, E. Elguero
The Position of the Lone Pair in Amines: A Comparison Between Bader’s AIM Approach and Pure Geometrical Considerations
Struct. Chem. 15, 599-604 (2004)
Doi: 10.1007/s11224-004-0735-y
E. Quintanilla, J. Z. Dávalos, R. Herrero, P. Jiménez, I. Alkorta, J.L. M. Abboud
Protic acidity of some aliphatic and alicyclic hydrocarbons in the gas phase and in solution. An empirical and computational link
Collect. Czech. Chem. Commun. 69, 2134-2146 (2004)
Doi: 10.1135/cccc20042134
J.L.M. Abboud, I. Alkorta, P. Burk, J. Z. Dávalos, E. Quintanilla, E.W. Della, I. A. Koppel, I. Koppel
The enormous apparent gas-phase acidity of cubylamine
Chem. Phys. Lett. 398, 560–563 (2004)
Doi: 10.1016/j.cplett.2004.09.127
J.L. Abboud, I. A.Koppel, I. Alkorta, E. W. Della, P. Müller, J. Z. Dávalos, P. Burk, I. Koppel, V. Pihl, E. Quintanilla
Stereoelectronic, Strain, and Medium Effects on the Protonation of Cubylamine, a Janus-like Base
Angew. Chem. Int. Ed. 42, 2281-2284 (2003)
Doi: 10.1002/anie.200350993
For reprints contact us:
ibon alkorta,
jose elguero
Instituto de Quimica Medica (CSIC)
Juan de la Cierva, 3
28006-Madrid
Spain