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Quantitative study by the Electrophilic and Nucleophilic indexes of chemical reactivity for the intramolecular Diels-Alder reaction of the Triene-Amide Molecule. DFT investigation


 
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1. Title Title of document Quantitative study by the Electrophilic and Nucleophilic indexes of chemical reactivity for the intramolecular Diels-Alder reaction of the Triene-Amide Molecule. DFT investigation
 
2. Creator Author's name, affiliation, country A. Benallou; Team of chemoinformatics research and spectroscopy and quantum chemistry, physical and chemistry lab.; Morocco
 
2. Creator Author's name, affiliation, country H. Garmes; laboratory of bio-organic chemistry, Department of chemistry, Faculty of Science El Jadida. University Chouaib Doukkali, B. P. 20, 24000 El Jadida, Maroc.
 
2. Creator Author's name, affiliation, country N. Knouzi; Morocco
 
2. Creator Author's name, affiliation, country H. El Alaoui El Abdallaoui; Université Chouaïb Doukkali, Faculté des Sciences, Département de Chimie, El Jadiada; Morocco
 
3. Subject Discipline(s)
 
3. Subject Keyword(s) regioselectivity, intramolecular, nucleophililic, electrophilic, IMDA, DFT
 
4. Description Abstract

In this study, we proposed to examine the reactivity of the intramolecular cycloaddition Diels-Alder (IMDA) reaction of the molecule triene amide by chemical descriptors established globally in the intermolecular reactions (DA), such as of electrophilic index ω and the nucleophilic index N. In order to provide the power releasing or withdrawing of electrons of the diene (D) and dienophile (Dp) fragments in the intramolecular molecule, the polarity of the reaction can be evaluated by the application of these two factors, applied locally to the diene (D) and dienophile (Dp) fragments, other parameters have been introduced to enrich these results, such as transferability index γ and charge transfer (CT) in a transition state. During our study we used density functional theory (DFT) in the hybrid B3LYP and basis set level 6-31G (d, p), the geometries are optimized for the reactants, transition states as well for products, the calculation of the charge transfer is carried out using the natural population analysis (NPA), the results obtained show that the diene (D) fragment is donor of electrons in the IMDA reaction.
 
5. Publisher Organizing agency, location
 
6. Contributor Sponsor(s)
 
7. Date (YYYY-MM-DD) 06-06-2014
 
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/1912
 
10. Identifier Digital Object Identifier (DOI) https://doi.org/10.48317/IMIST.PRSM/morjchem-v2i2.1912
 
11. Source Title; vol., no. (year) Moroccan Journal of Chemistry; Vol 2, No 2 (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)