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Theoretical Studies of the Zeolite-Y Encapsulated Chlorine-Substituted Copper(II)phthalocyanine Complex on the Formation Glycidol From Allyl Alcohol

Theoretical Studies of the Zeolite-Y Encapsulated Chlorine-Substituted Copper(II)phthalocyanine Complex on the Formation Glycidol From Allyl Alcohol

Tamilmani Selvaraj, Renganathan Rajalingam

ACS Omega. 2018 Aug 21;3(8):9613-9619.

PMID: 31459092

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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP147148-A	Copper(II) phthalocyanine		147-14-8	Price

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