Safont VS - Search Results

1

Deciphering the Curly Arrow Representation and Electron Flow for the 1,3-Dipolar Rearrangement between Acetonitrile Oxide and (1S,2R,4S)-2-Cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl Acetate Derivatives.

Adjieufack AI, Nana CN, Ketcha-Mbadcam J, Mbouombouo Ndassa I, Andrés J, Oliva M, Safont VS. Adjieufack AI, et al. Among authors: safont vs. ACS Omega. 2020 Aug 24;5(35):22215-22225. doi: 10.1021/acsomega.0c02371. eCollection 2020 Sep 8. ACS Omega. 2020. PMID: 32923779 Free PMC article.

2

On Transition Structures for Hydride Transfer Step in Enzyme Catalysis. A Comparative Study on Models of Glutathione Reductase Derived from Semiempirical, HF, and DFT Methods.

Andrés J, Moliner V, Safont VS, Domingo LR, Picher MT. Andrés J, et al. Among authors: safont vs. J Org Chem. 1996 Nov 1;61(22):7777-7783. doi: 10.1021/jo960803y. J Org Chem. 1996. PMID: 11667733

3

Sulfide and sulfoxide oxidations by mono- and diperoxo complexes of molybdenum. A density functional study.

Sensato FR, Custodio R, Longo E, Safont VS, Andres J. Sensato FR, et al. Among authors: safont vs. J Org Chem. 2003 Jul 25;68(15):5870-4. doi: 10.1021/jo034261d. J Org Chem. 2003. PMID: 12868919

4

Modeling the decomposition mechanism of artemisinin.

Moles P, Oliva M, Safont VS. Moles P, et al. Among authors: safont vs. J Phys Chem A. 2006 Jun 8;110(22):7144-58. doi: 10.1021/jp0574089. J Phys Chem A. 2006. PMID: 16737265

5

A topological study of the decomposition of 6,7,8-trioxabicyclo[3.2.2]nonane induced by Fe(II): modeling the artemisinin reaction with heme.

Moles P, Oliva M, Sánchez-González A, Safont VS. Moles P, et al. Among authors: safont vs. J Phys Chem B. 2010 Jan 21;114(2):1163-73. doi: 10.1021/jp910207z. J Phys Chem B. 2010. PMID: 20028005

6

Topological study of the late steps of the artemisinin decomposition process: modeling the outcome of the experimentally obtained products.

Moles P, Oliva M, Safont VS. Moles P, et al. Among authors: safont vs. J Phys Chem B. 2011 Jan 20;115(2):333-46. doi: 10.1021/jp1064903. Epub 2010 Dec 22. J Phys Chem B. 2011. PMID: 21175192

7

Olefin epoxidation by molybdenum peroxo compound: molecular mechanism characterized by the electron localization function and catastrophe theory.

Berski S, Sensato FR, Polo V, Andrés J, Safont VS. Berski S, et al. Among authors: safont vs. J Phys Chem A. 2011 Feb 3;115(4):514-22. doi: 10.1021/jp108440f. Epub 2010 Dec 29. J Phys Chem A. 2011. PMID: 21190350

8

Inquiry of the electron density transfers in chemical reactions: a complete reaction path for the denitrogenation process of 2,3-diazabicyclo[2.2.1]hept-2-ene derivatives.

Safont VS, González-Navarrete P, Oliva M, Andrés J. Safont VS, et al. Phys Chem Chem Phys. 2015 Dec 28;17(48):32358-74. doi: 10.1039/c5cp05518k. Phys Chem Chem Phys. 2015. PMID: 26584857

9

On the outside looking in: rethinking the molecular mechanism of 1,3-dipolar cycloadditions from the perspective of bonding evolution theory. The reaction between cyclic nitrones and ethyl acrylate.

Adjieufack AI, Ndassa IM, Patouossa I, Mbadcam JK, Safont VS, Oliva M, Andrés J. Adjieufack AI, et al. Among authors: safont vs. Phys Chem Chem Phys. 2017 Jul 19;19(28):18288-18302. doi: 10.1039/c7cp01016h. Phys Chem Chem Phys. 2017. PMID: 28561101

10

Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory.

Andrés J, González-Navarrete P, Safont VS, Silvi B. Andrés J, et al. Among authors: safont vs. Phys Chem Chem Phys. 2017 Nov 8;19(43):29031-29046. doi: 10.1039/c7cp06108k. Phys Chem Chem Phys. 2017. PMID: 29077108

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