Team of chemoinformatics research and spectroscopy and quantum chemistry

Laboratory, Morocco

Team of chemoinformatics research and spectroscopy and quantum chemistry

Laboratory, Morocco
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Benallou A.,Team of chemoinformatics research and spectroscopy and quantum chemistry | Garmes H.,Chouaïb Doukkali University | Knouzi N.,Hassan II University Mohammedia - Casablanca | El Alaoui El Abdallaoui H.,Team of chemoinformatics research and spectroscopy and quantum chemistry
Physical and Chemical News | Year: 2014

In this work, we have elucidated the regioselectivity in some Hetero Diels–Alder [4+2 reactions essentially by means of the Hard and Soft Acid Base (HSAB) principle applied locally. On the basis of the Gazquez–Mendez conclusions, in the reaction between Isochalcogenazole (X = Se, Te) and Acetylenic dienophiles for the synthesis of polysubstituted Pyridines, we calculated the condensed local softnesses for the terminal atoms in order to show the preferential cyclization mode of these reactions confirm the ortho regioselectivity observed experimentally. The results obtained with the B3LYP/6-31G*/lanl2dz method has also been confirmed by the polar model of Domingo and by the application of the Houk rule. Thus, the choice of basis set level of calculation has no effect on the direction of the reaction and the parameters studied. ©(2014), E-flow PDF Best Edition. All rights reserved.


Benallou A.,Team of Chemoinformatics Research and Spectroscopy and Quantum Chemistry | El Alaoui El Abdallaoui H.,Team of Chemoinformatics Research and Spectroscopy and Quantum Chemistry | Garmes H.,Chouaïb Doukkali University
Tetrahedron | Year: 2016

The mechanism of the Intramolecular Diels-Alder (IMDA) reaction of triene-amide in polar and protic solvent (water) has been studied theoretically by means of the DFT (Density Functional Theory) method at the 6-31G(d,p) level, in order to understand the possible effects of hydrogen bonding interactions in the catalytic process. This study is strengthened by an NBO (Natural Bond Orbital) analysis, using the implicit model PCM (Polarizable Continuum Model) and the explicit model. The results show that the hydrogen bonding generated by the water molecule is destabilizing the reagents, thus favoring a weakly polar mechanism for the IMDA of the triene-amide reaction. © 2015 Elsevier Ltd. All rights reserved.

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