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Items: 1 to 20 of 91

1.

On the nature of organic electron density transfer complexes within molecular electron density theory.

Domingo LR, Ríos-Gutiérrez M.

Org Biomol Chem. 2019 Jun 20. doi: 10.1039/c9ob01031a. [Epub ahead of print]

PMID:
31218320
2.

A molecular electron density theory study of the insertion of CO into frustrated Lewis pair boron-amidines: a [4 + 1] cycloaddition reaction.

Ríos-Gutiérrez M, Domingo LR, Rojas RS, Toro-Labbé A, Pérez P.

Dalton Trans. 2019 Jun 3. doi: 10.1039/c9dt01489f. [Epub ahead of print]

PMID:
31157816
3.
4.

Site-selectivity control in hetero-Diels-Alder reactions of methylidene derivatives of lawsone through modification of the reactive carbonyl group: an experimental and theoretical study.

Tsanakopoulou M, Tsovaltzi E, Tzani MA, Selevos P, Malamidou-Xenikaki E, Bakalbassis EG, Domingo LR.

Org Biomol Chem. 2019 Jan 16;17(3):692-702. doi: 10.1039/c8ob02383b.

PMID:
30601509
5.

Unveiling the high reactivity of cyclohexynes in [3 + 2] cycloaddition reactions through the molecular electron density theory.

Domingo LR, Ríos-Gutiérrez M, Pérez P.

Org Biomol Chem. 2019 Jan 16;17(3):498-508. doi: 10.1039/c8ob02568a.

PMID:
30569052
6.

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.

7.

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
8.

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
9.

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.

10.

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
11.

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
12.

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.

13.

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
14.
15.

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
16.

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.

17.

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
18.

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
19.

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
20.

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

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