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Updated: Jan 20, 2026
Radical Substitution: Allylic Chlorination
Theoretical Studies of the Zeolite-Y Encapsulated Chlorine-Substituted Copper(II)phthalocyanine Complex on the
Tamilmani Selvaraj1, Renganathan Rajalingam1
1School of Chemistry, Bharathidasan University, Tiruchirappalli 620024, Tamilnadu, India.
Abstract:
Density functional theory (DFT) used to study the encapsulation of copper(II)phthalocyanine and chlorine-substituted copper(II)phthalocyanine to a zeolite-Y framework. Changes occurring in the redox properties, as well as the red shift of the time-dependent DFT (TD-DFT) spectra, point out the influence of encapsulation on the geometric parameters of the complexes. Also, the TD-DFT calculations show good agreement with the energy changes occurred in the highest occupied molecular orbital and lowest unoccupied molecular orbital. DFT-based descriptors are used for scrutinizing the reactivity of the encapsulated complexes and a mechanism of the glycidol formation is proposed based on the energetics involved in the transformation.
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Preparation of Alcohols via Substitution Reactions
Alcohols can be synthesized from alkyl halides via nucleophilic substitution reactions. The highly polar carbon-halogen bond in the substrate makes halide a good leaving group. The hydroxide ion or water can act as a nucleophile to take the place of halide and form an alcohol. The substitution reactions occur via two different reaction pathways, SN1 or SN2, depending on the nature of carbon attached to the halide.
Primary alcohols are synthesized from primary alkyl halides, and the...
