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Theoretical study of the regioselectivity in the intramolecular Diels–Alder Reaction of the Molecule Triene Amide.


 
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1. Title Title of document Theoretical study of the regioselectivity in the intramolecular Diels–Alder Reaction of the Molecule Triene Amide.
 
2. Creator Author's name, affiliation, country A. Benallou; Université Chouaïb Doukkali, Faculté des Sciences, Département de Chimie, El Jadiada; Morocco
 
2. Creator Author's name, affiliation, country H. Garmes; Team of chemoinformatics research and spectroscopy and quantum chemistry, Department of chemistry, physical and chemistry lab, Faculty of Science El Jadida
 
2. Creator Author's name, affiliation, country H. EL Alaoui EL Abdallaoui; laboratory of bio-organic chemistry, Department of chemistry, Faculty of Science El Jadida.
 
3. Subject Discipline(s)
 
3. Subject Keyword(s) Regioselectivity, Intramolecular, Regioisomers, Fused, Bridged, DFT, IRC.
 
4. Description Abstract

The regioselectivity in the intramolecular Diels Alder reaction (IMDA) of the molecule triene-amide for the synthesis in the hexahydroindole product, is done the object of our present work, two product regioisomers are feasible, the analysis of PES (potential energy surface) shows that the fused isomer is the main product and that bridged isomer is the minority product, this preference is also confirmed by the maximum hardness global (MHP), in this study we used the density functional theory (DFT) at the hybrid B3LYP and basis set level 6-31G (d, p), the geometries are optimized for reagents, thus the transition states and for products, the calculation of the bond order (BO) using natural population analysis (NBO) explains that all the transition states are asynchronous, and the analysis by IRC (intrinsic reaction coordinate) of the majority compound shows that the reaction IMDA is concerted.  The effect of the solvent toluene is taken into account by using the polarizable contium model (PCM).
 
5. Publisher Organizing agency, location
 
6. Contributor Sponsor(s)
 
7. Date (YYYY-MM-DD) 15-07-2014
 
8. Type Status & genre Peer-reviewed Article
 
8. Type Type
 
9. Format File format PDF
 
10. Identifier Uniform Resource Identifier https://revues.imist.ma/index.php/morjchem/article/view/1947
 
10. Identifier Digital Object Identifier (DOI) https://doi.org/10.48317/IMIST.PRSM/morjchem-v2i3.1947
 
11. Source Title; vol., no. (year) Moroccan Journal of Chemistry; Vol 2, No 3 (2014)
 
12. Language English=en en
 
13. Relation Supp. Files
 
14. Coverage Geo-spatial location, chronological period, research sample (gender, age, etc.)
 
15. Rights Copyright and permissions Copyright (c)