Ultrasonic Clusterization Process to Prepare [(NNCO)CoCl] As a Novel Double-Open-CoO Cubane Cluster: SXRD Interactions, DFT, Physicochemical, Thermal Behaviors, and Biomimicking of Catecholase Activity

Overview

Journal ACS Omega

Publisher American Chemical Society

Specialty Chemistry

Date 2022 Sep 26

PMID 36157745

Authors

Abderrahim Titi

Rachid Touzani

Anna Moliterni

Carlotta Giacobbe

Francesco Baldassarre

Mustapha Taleb

Nabil Al-Zaqri

Abdelkader Zarrouk

Ismail Warad

Affiliations

Soon will be listed here.

Abstract

A novel double-open-cubane (NNCO)CoCl cluster with a CoO core was made available under aqua-ultrasonic open atmosphere conditions for the first time. The ultrasonic clusterization of the (3,5-dimethyl-1-pyrazol-1-yl)methanol (NNCOH) ligand with CoCl·6HO salts in ethanol yielded a high-purity and high-yield cluster product. Energy-dispersive X-ray (EDX), Fourier transform infrared (FT-IR), and ultraviolet (UV)-visible techniques were used to elucidate the clusterization process. The double-open-CoO cubane structure of the (NNCO)CoCl cluster was solved by synchrotron single-crystal X-ray diffraction (SXRD) and supported by density functional theory (DFT) optimization and thermogravimetric/differential TG (TG/DTG) measurements; moreover, the DFT structural parameters correlated with the ones determined by SXRD. Molecular electrostatic potential (MEP), Mulliken atomic charge/natural population analysis (MAC/NPA), highest occupied molecular orbital/lowest unoccupied molecular orbital (HOMO/LUMO), density of states (DOS), and GRD quantum analyses were computed at the DFT/B3LYP/6-311G(d,p) theory level. The thermal behavior of the cluster was characterized to support the formation of the CoO core as a stable final product. The catalytic property of the (NNCO)CoCl cluster was predestined for the oxidation process of 3,5-DTBC diol (3,5-di--butylbenzene-1,2-diol) to 3,5-DTBQ dione (3,5-di--butylcyclohexa-3,5-diene-1,2-dione).

Citing Articles

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PMID: 37932273 PMC: 10628256. DOI: 10.1038/s41598-023-43575-z.

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