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

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.

Green Synthesis and Biological Activities of Zinc Oxide Nanoparticles using Ampelocissus martini Rhizome Extract

“…The presence of a peptidoglycan layer around Gram‐positive bacteria enables the intrusion of ZnO NPs into the cell wall. On the other hand, Gram‐negative bacteria, characterized by lipopolysaccharides, may prompt a defensive response against ZnO NPs [45] . This outcome aligns with prior research where the precursor zinc acetate, in reaction with Cinnamomum verum bark extract, demonstrated MIC values of 125 μg/mL and 62.5 μg/mL for E. coli and S. aureus , respectively [46] and consistent with earlier studies [47,48] .…”

Fluorination vs. Chlorination: Effect on the Sensor Response of Tetrasubstituted Zinc Phthalocyanine Films to Ammonia

“…Parameters of crystal cell of CuPcCl x (x = 4, 8, 16) have been determined by Fryer and co-authors [32] using the method of electron diffraction, while later the single crystal structure of CuPcF 4 -np have been refined [33]. CuPcCl x was shown to demonstrate semiconductor properties with the lower HOMO and LUMO energy levels compared to unsubstituted CuPc [34,35]. The charge carrier mobility of CuPcCl 16 films was shown to be about 10 −2 cm 2 V −1 s −1 [36].…”

Zeolite encapsulated organometallic complexes as model catalysts

“…138 By calculating descriptors instead of full reaction mechanisms, qualitative trends in catalyst performance can be captured for a series of analogous catalysts from which useful predictions can be made. 114,133,139…”

“…138 By calculating descriptors instead of full reaction mechanisms, qualitative trends in catalyst performance can be captured for a series of analogous catalysts from which useful predictions can be made. 114,133,139 Descriptors have commonly been used in catalysis through the application of linear free energy relationships (LFERs) which derive chemically meaningful relationships between catalyst structure and reactivity by comparing reaction energetics or activation barriers for a series of homologous systems/reactions. 138 Scaling relationships are a type of LFER well-known in heterogeneous catalysis which correlate surface bond energies of different adsorbed intermediates and transition states and enable the calculation of many parameters that affect the rate onto only a few DFT-calculated descriptors.…”