A DFT Study Of The Products Nitration Obtained By The Isocadalene Acylation In Dichloromethane.

Research Journal of Pharmaceutical, Biological and Chemical Sciences

article

RedouanHammal¹  Sana El hamidi³  Hassan El khattabi²  Ahmed Chekroun²  Ahmed Benharref²  Abdeslam el hajbi.¹ 

[1] Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science El Jadida, ChouaibDoukkali University;Laboratory of Biomolecular Chemistry, Natural Substances and Reactivity, URAC 16, Faculty of Sciences Semlalia, Cadi Ayyad University;Laboratory of Materials, Media and Modeling Sciences ,(LS3M), BP 145. Hassan I University, Polydisciplinaire Faculty

关键词: Conceptual DFT;    regioselectivity;    reactivity index;    Transition state theory.;   

DOI  :  10.33887/rjpbcs/2019.10.4.5

学科分类：工程和技术（综合）

来源: Research Journal of Pharmaceutical, Biological and Chemical Sciences

【 摘 要 】

In this work, the nitration of the products obtained by the isocadalene acylation is in the context of thedevelopment of the most abundant essential oils in Morocco, such as that of Atlas cedar. The [1-(2-isopropyl- 4,7-dimethylnaphthalen-1-yl) ethanone] and [1-(2,5-dimethyl-7-isopropylnaphthalen-1-yl) ethanone] reactionin dichloromethane with nitric acid and sulfuric acid is performed at the DFT B3LYP/6-311G(d,p) computationallevel. Analysis the global indices of reactivity shows that the products obtained by the isocadalene acylation asa nucleophile while the nitronium ion as a electrophile, while Fukui and Parr functions allow to predict a highregioselectivity. The intrinsic reaction coordinate shows that the reaction mechanism can be characterized as"two-step". The transition states were characterized by one and only one imaginary frequency. These results arein good agreement with experimental outcomes.

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