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Items: 1 to 20 of 86

1.

A Molecular Electron Density Theory Study of the Competitiveness of Polar Diels⁻Alder and Polar Alder-ene Reactions.

Domingo LR, Ríos-Gutiérrez M, Pérez P.

Molecules. 2018 Jul 31;23(8). pii: E1913. doi: 10.3390/molecules23081913.

2.

A Molecular Electron Density Theory Study of the Role of the Copper Metalation of Azomethine Ylides in [3 + 2] Cycloaddition Reactions.

Domingo LR, Ríos-Gutiérrez M, Pérez P.

J Org Chem. 2018 Sep 21;83(18):10959-10973. doi: 10.1021/acs.joc.8b01605. Epub 2018 Aug 13.

PMID:
30052439
3.

A Molecular Electron Density Theory Study of the Reactivity and Selectivities in [3 + 2] Cycloaddition Reactions of C,N-Dialkyl Nitrones with Ethylene Derivatives.

Domingo LR, Ríos-Gutiérrez M, Pérez P.

J Org Chem. 2018 Feb 16;83(4):2182-2197. doi: 10.1021/acs.joc.7b03093. Epub 2018 Feb 2.

PMID:
29350934
4.

A Molecular Electron Density Theory Study of the Reactivity of Azomethine Imine in [3+2] Cycloaddition Reactions.

Domingo LR, Ríos-Gutiérrez M.

Molecules. 2017 May 6;22(5). pii: E750. doi: 10.3390/molecules22050750.

5.

A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitrones with ketenes.

Ríos-Gutiérrez M, Darù A, Tejero T, Domingo LR, Merino P.

Org Biomol Chem. 2017 Feb 21;15(7):1618-1627. doi: 10.1039/c6ob02768g. Epub 2017 Jan 25.

PMID:
28120980
6.

A DFT study of [3+2] cycloaddition reactions of an azomethine imine with N-vinyl pyrrole and N-vinyl tetrahydroindole.

Ríos-Gutiérrez M, Chafaa F, Khorief Nacereddine A, Djerourou A, Domingo LR.

J Mol Graph Model. 2016 Nov;70:296-304. doi: 10.1016/j.jmgm.2016.10.009. Epub 2016 Oct 20.

PMID:
27810776
7.

A Theoretical Study of the Relationship between the Electrophilicity ω Index and Hammett Constant σp in [3+2] Cycloaddition Reactions of Aryl Azide/Alkyne Derivatives.

Ben El Ayouchia H, Anane H, El Idrissi Moubtassim ML, Domingo LR, Julve M, Stiriba SE.

Molecules. 2016 Oct 27;21(11). pii: E1434.

8.

An MEDT study of the carbenoid-type [3 + 2] cycloaddition reactions of nitrile ylides with electron-deficient chiral oxazolidinones.

Domingo LR, Ríos-Gutiérrez M, Pérez P.

Org Biomol Chem. 2016 Nov 8;14(44):10427-10436.

PMID:
27753442
9.
10.

A DFT study of the mechanism of NHC catalysed annulation reactions involving α,β-unsaturated acyl azoliums and β-naphthol.

Aurell MJ, Domingo LR, Arnó M, Zaragozá RJ.

Org Biomol Chem. 2016 Sep 21;14(35):8338-45. doi: 10.1039/c6ob01442a. Epub 2016 Aug 17.

PMID:
27530598
11.

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity.

Domingo LR, Ríos-Gutiérrez M, Pérez P.

Molecules. 2016 Jun 9;21(6). pii: E748. doi: 10.3390/molecules21060748. Review.

12.

Analysis of mebendazole binding to its target biomolecule by laser flash photolysis.

Jornet D, Bosca F, Andreu JM, Domingo LR, Tormos R, Miranda MA.

J Photochem Photobiol B. 2016 Feb;155:1-6. doi: 10.1016/j.jphotobiol.2015.12.003. Epub 2015 Dec 9.

PMID:
26709667
13.

Understanding the role of the trifluoromethyl group in reactivity and regioselectivity in [3+2] cycloaddition reactions of enol acetates with nitrones. A DFT study.

Layeb H, Nacereddine AK, Djerourou A, Ríos-Gutiérrez M, Domingo LR.

J Mol Model. 2015 May;21(5):104. doi: 10.1007/s00894-015-2658-5. Epub 2015 Apr 8.

PMID:
25851107
14.

A computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs.

Pérez P, Yepes D, Jaque P, Chamorro E, Domingo LR, Rojas RS, Toro-Labbé A.

Phys Chem Chem Phys. 2015 Apr 28;17(16):10715-25. doi: 10.1039/c5cp00306g.

PMID:
25812082
15.

Understanding the domino reaction between 3-chloroindoles and methyl coumalate yielding carbazoles. A DFT study.

Domingo LR, Sáez JA, Emamian SR.

Org Biomol Chem. 2015 Feb 21;13(7):2034-43. doi: 10.1039/c4ob02340d.

PMID:
25520216
16.

Understanding the polar mechanism of the ene reaction. A DFT study.

Domingo LR, Aurell MJ, Pérez P.

Org Biomol Chem. 2014 Oct 14;12(38):7581-90. doi: 10.1039/c4ob01279h.

PMID:
25139695
17.

Understanding the domino retro [3+2] cycloaddition/cyclization reaction of bicyclic isoxazolidines in the synthesis of spirocyclic alkaloids. A DFT study.

Layeb H, Nacereddine AK, Djerourou A, Domingo LR.

J Mol Model. 2014 Jul;20(7):2347. doi: 10.1007/s00894-014-2347-9. Epub 2014 Jul 9.

PMID:
25005002
18.

A quantum chemical topological analysis of the C-C bond formation in organic reactions involving cationic species.

Domingo LR, Pérez P.

Phys Chem Chem Phys. 2014 Jul 21;16(27):14108-15. doi: 10.1039/c4cp01615g. Epub 2014 Jun 5.

PMID:
24901220
19.

Understanding the high reactivity of triazolinediones in Diels-Alder reactions. A DFT study.

Fernández-Herrera MA, Zavala-Oseguera C, Cabellos JL, Sandoval-Ramírez J, Domingo LR, Merino G.

J Mol Model. 2014 Apr;20(4):2207. doi: 10.1007/s00894-014-2207-7. Epub 2014 Apr 2.

PMID:
24691533
20.

Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels-Alder reactions.

Yepes D, Murray JS, Pérez P, Domingo LR, Politzer P, Jaque P.

Phys Chem Chem Phys. 2014 Apr 14;16(14):6726-34. doi: 10.1039/c3cp54766c. Epub 2014 Mar 3.

PMID:
24589878

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