DFT stimulation and experimental insights of chiral Cu(<scp>ii</scp>)–salen scaffold within the pocket of MWW-zeolite and its catalytic study
Pratikkumar Lakhani, Darshil Chodvadiya, Prafulla K. Jha, Vivek K. Gupta, Damian Trzybiński, Krzysztof Woźniak, Krzysztof J. Kurzydłowski, U. K. Goutam, Himanshu Srivastava, Chetan K. Modi
Abstract
an asymmetric pathway. In order to confirm its structural properties, single-crystal X-ray diffraction, powder XRD, BET, XPS, FE-SEM, EDX, UV-Vis, and FTIR spectra were used. Using computer-assisted DFT calculations, the Cu(II)-salen complex has been fine-tuned to fit into the pocket of the porous MWW support while keeping its chirality. This organocatalyst was shown to be a potent catalyst for the formation of the desired DHPMs product under short reaction times. Furthermore, this green protocol allows rapid and simple isolation of active MWW-trapped Cu(II)-salen scaffolds and its reusability in at least five consecutive runs without losing much of its activity.