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Items: 1 to 20 of 68

1.

Weak Intermolecular CH···N Hydrogen Bonding: Determination of 13CH-15N Hydrogen-Bond Mediated J Couplings by Solid-State NMR Spectroscopy and First-Principles Calculations.

Webber AL, Yates JR, Zilka M, Sturniolo S, Uldry AC, Corlett EK, Pickard CJ, Pérez-Torralba M, Angeles Garcia M, Santa Maria D, Claramunt RM, Brown SP.

J Phys Chem A. 2020 Jan 23;124(3):560-572. doi: 10.1021/acs.jpca.9b10726. Epub 2020 Jan 9.

PMID:
31880451
2.

The synergy of different solid-state techniques to elucidate the supramolecular assembly of two 1H-benzotriazole polymorphs.

Quesada-Moreno MM, Avilés-Moreno JR, López-González JJ, Zúñiga FJ, María DS, Claramunt RM, Reviriego F, Alkorta I, Elguero J.

Phys Chem Chem Phys. 2019 Sep 18;21(36):19879-19889. doi: 10.1039/c9cp03209f.

PMID:
31475282
3.

The structure of the anti-aging agent J147 used for treating Alzheimer's disease.

Clarkson GJ, Farrán MÁ, Claramunt RM, Alkorta I, Elguero J.

Acta Crystallogr C Struct Chem. 2019 Mar 1;75(Pt 3):271-276. doi: 10.1107/S205322961900144X. Epub 2019 Feb 12.

PMID:
30833521
4.

An Example of Polynomial Expansion: The Reaction of 3(5)-Methyl-1H-Pyrazole with Chloroform and Characterization of the Four Isomers.

Silva VLM, Silva AMS, Claramunt RM, Sanz D, Infantes L, Martínez-López Á, Reviriego F, Alkorta I, Elguero J.

Molecules. 2019 Feb 4;24(3). pii: E568. doi: 10.3390/molecules24030568.

5.

A theoretical NMR study of polymorphism in crystal structures of azoles and benzazoles.

Marín-Luna M, Claramunt RM, Nieto CI, Alkorta I, Elguero J, Reviriego F.

Magn Reson Chem. 2019 Jun;57(6):275-284. doi: 10.1002/mrc.4824. Epub 2019 Jan 22.

PMID:
30604430
6.

Conformational aspects of polymorphs and phases of 2-propyl-1H-benzimidazole.

Zuñiga FJ, Cruz-Cabeza AJ, Aretxabaleta XM, de la Pinta N, Breczewski T, Quesada-Moreno MM, Avilés-Moreno JR, López-González JJ, Claramunt RM, Elguero J.

IUCrJ. 2018 Sep 14;5(Pt 6):706-715. doi: 10.1107/S2052252518011685. eCollection 2018 Nov 1.

7.

New N,C-Diaryl-1,2,4-triazol-3-ones: Synthesis and Evaluation as Anticancer Agents.

María DS, Claramunt RM, Elguero J, Carda M, Falomir E, Martín-Beltrán C.

Med Chem. 2019;15(4):360-372. doi: 10.2174/1573406414666180821103604.

PMID:
30129416
8.

Evaluation of the Antioxidant and Neuroprotectant Activities of New Asymmetrical 1,3-Diketones.

Nieto CI, Cornago MP, Cabildo MP, Sanz D, Claramunt RM, Torralba MC, Torres MR, Martínez Casanova D, Sánchez-Alegre YR, Escudero E, Lavandera JL.

Molecules. 2018 Jul 24;23(8). pii: E1837. doi: 10.3390/molecules23081837.

9.

Libration of phenyl groups detected by VT-SSNMR: Comparison with X-ray crystallography.

Nieto CI, Cabildo P, García MÁ, Claramunt RM, Elguero J, Alkorta I.

Magn Reson Chem. 2018 Nov;56(11):1083-1088. doi: 10.1002/mrc.4754. Epub 2018 Jun 20.

PMID:
29806195
10.

The structures of 1,4-diaryl-5-trifluoromethyl-1H-1,2,3-triazoles related to J147, a drug for treating Alzheimer's disease.

Farrán MÁ, Bonet MÁ, Claramunt RM, Torralba MC, Alkorta I, Elguero J.

Acta Crystallogr C Struct Chem. 2018 Apr 1;74(Pt 4):513-522. doi: 10.1107/S2053229618004394. Epub 2018 Mar 28.

PMID:
29620036
11.

A vibrational circular dichroism (VCD) methodology for the measurement of enantiomeric excess in chiral compounds in the solid phase and for the complementary use of NMR and VCD techniques in solution: the camphor case.

Quesada-Moreno MM, Virgili A, Monteagudo E, Claramunt RM, Avilés-Moreno JR, López-González JJ, Alkorta I, Elguero J.

Analyst. 2018 Mar 12;143(6):1406-1416. doi: 10.1039/c7an01855j.

PMID:
29457166
12.

19F-NMR Diastereotopic Signals in Two N-CHF₂ Derivatives of (4S,7R)-7,8,8-Trimethyl-4,5,6,7-tetrahydro-4,7-methano-2H-indazole.

García-Pérez D, López C, Claramunt RM, Alkorta I, Elguero J.

Molecules. 2017 Nov 17;22(11). pii: E2003. doi: 10.3390/molecules22112003.

13.

The Curious Case of 2-Propyl-1H-benzimidazole in the Solid State: An Experimental and Theoretical Study.

Quesada-Moreno MM, Cruz-Cabeza AJ, Avilés-Moreno JR, Cabildo P, Claramunt RM, Alkorta I, Elguero J, Zúñiga FJ, López-González JJ.

J Phys Chem A. 2017 Aug 3;121(30):5665-5674. doi: 10.1021/acs.jpca.7b05220. Epub 2017 Jul 26.

PMID:
28700240
14.

Crystal structure of (1Z,4Z)-2,4-dimethyl-3H-benzo[b][1,4]diazepine.

Nieto CI, Claramunt RM, Torralba MC, Torres MR, Elguero J.

Acta Crystallogr E Crystallogr Commun. 2017 Apr 4;73(Pt 5):647-650. doi: 10.1107/S2056989017004972. eCollection 2017 May 1.

15.

Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies.

Quesada-Moreno MM, Avilés-Moreno JR, López-González JJ, Jacob K, Vendier L, Etienne M, Alkorta I, Elguero J, Claramunt RM.

Phys Chem Chem Phys. 2017 Jan 4;19(2):1632-1643. doi: 10.1039/c6cp04940k.

PMID:
27995257
16.

The structures of two scorpionates: thallium tetrakis(3-phenyl-1H-pyrazol-1-yl)borate and potassium tetrakis(3-cyclopropyl-1H-pyrazol-1-yl)borate.

Infantes L, Claramunt RM, Sanz D, Alkorta I, Elguero J.

Acta Crystallogr C Struct Chem. 2016 Nov 1;72(Pt 11):819-825. Epub 2016 Oct 5.

PMID:
27811418
17.

(15)N NMR Spectroscopy, X-ray and Neutron Diffraction, Quantum-Chemical Calculations, and UV/vis-Spectrophotometric Titrations as Complementary Techniques for the Analysis of Pyridine-Supported Bicyclic Guanidine Superbases.

Schwamm RJ, Vianello R, Maršavelski A, García MÁ, Claramunt RM, Alkorta I, Saame J, Leito I, Fitchett CM, Edwards AJ, Coles MP.

J Org Chem. 2016 Sep 2;81(17):7612-25. doi: 10.1021/acs.joc.6b01330. Epub 2016 Aug 18.

PMID:
27494395
18.

Effects of Curcuminoid Pyrazoles on Cancer Cells and on the Expression of Telomerase Related Genes.

Martí-Centelles R, Falomir E, Carda M, Nieto CI, Cornago MP, Claramunt RM.

Arch Pharm (Weinheim). 2016 Jul;349(7):532-8. doi: 10.1002/ardp.201600067. Epub 2016 Jun 6.

PMID:
27270752
19.

A theoretical and experimental NMR study of BODIPY 493/503: difluoro{2-[1-(3,5-dimethyl-2H-pyrrol-2-ylidene-N)ethyl]-3,5-dimethyl-1H-pyrrolato-N}boron.

Jimeno ML, Benito MT, Doyagüez EG, Claramunt RM, Sanz D, Marín-Luna M, Alkorta I, Elguero J.

Magn Reson Chem. 2016 Aug;54(8):684-8. doi: 10.1002/mrc.4438. Epub 2016 May 1. No abstract available.

PMID:
27133002
20.

Fluorination Effects on NOS Inhibitory Activity of Pyrazoles Related to Curcumin.

Nieto CI, Cabildo MP, Cornago MP, Sanz D, Claramunt RM, Torralba MC, Torres MR, Elguero J, García JA, López A, Acuña-Castroviejo D.

Molecules. 2015 Aug 28;20(9):15643-65. doi: 10.3390/molecules200915643.

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