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An approached method for predict the nature of the reaction mechanism by assessment of the binding chain (CH2)n (n=1, 2 and 3) role to the intramolecular cycloaddition Diels-Alder reaction of triene amide


 
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1. Title Title of document An approached method for predict the nature of the reaction mechanism by assessment of the binding chain (CH2)n (n=1, 2 and 3) role to the intramolecular cycloaddition Diels-Alder reaction of triene amide
 
2. Creator Author's name, affiliation, country A. Benallou; chemistry; Morocco
 
2. Creator Author's name, affiliation, country H. Garmes; Abdelilah Benalloua*, Hocine Garmesb, Habib El Alaoui El Abdallaouia.
 
2. Creator Author's name, affiliation, country H. El Alaoui El Abdallaoui
 
3. Subject Discipline(s)
 
3. Subject Keyword(s) IMDA, NED, Binding chain, NRM, Intramolecular, Transition state.
 
4. Description Abstract

In this study, we propose a new approach that their purposes to facilitate the theoretical examinations of the intramolecular Diels-Alder (IMDA) reactions of triene amide and other IMDA reactions. In this end, the nature of reaction mechanism (NRM) will be determined by evaluating the contribution of binding chain on the HOMO and LUMO energies of triene amide. During our study, we have used the density functional theory (DFT) combined with B3LYP hybrid and 6-31G(d,p) basis set level. The results found shows that the binding chain has a negligible contribution on the HOMO and LUMO energies of triene amide molecule. Therefore, the diene and dienophile are treated as they were in isolated fragments. Thus the calculation of the NRM reveals that these reactions are at normal electronic demand (NED) in accordance with the results found by charge transfer between fragments in the transition state.
 
5. Publisher Organizing agency, location
 
6. Contributor Sponsor(s)
 
7. Date (YYYY-MM-DD) 09-10-2016
 
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/6327
 
10. Identifier Digital Object Identifier (DOI) https://doi.org/10.48317/IMIST.PRSM/morjchem-v4i4.6327
 
11. Source Title; vol., no. (year) Moroccan Journal of Chemistry; Vol 4, No 4 (2016)
 
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)