PMID- 36157745
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20220928
IS  - 2470-1343 (Electronic)
IS  - 2470-1343 (Linking)
VI  - 7
IP  - 37
DP  - 2022 Sep 20
TI  - Ultrasonic Clusterization Process to Prepare [(NNCO)(6)Co(4)Cl(2)] as a Novel 
      Double-Open-Co(4)O(6) Cubane Cluster: SXRD Interactions, DFT, Physicochemical, 
      Thermal Behaviors, and Biomimicking of Catecholase Activity.
PG  - 32949-32958
LID - 10.1021/acsomega.1c07032 [doi]
AB  - A novel double-open-cubane (NNCO)(6)Co(4)Cl(2) cluster with a Co(4)O(6) core was 
      made available under aqua-ultrasonic open atmosphere conditions for the first 
      time. The ultrasonic clusterization of the (3,5-dimethyl-1H-pyrazol-1-yl)methanol 
      (NNCOH) ligand with CoCl(2).6H(2)O 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-Co(4)O(6) cubane structure of the 
      (NNCO)(6)Co(4)Cl(2) 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 Co(4)O(6) core as a stable final 
      product. The catalytic property of the (NNCO)(6)Co(4)Cl(2) cluster was 
      predestined for the oxidation process of 3,5-DTBC diol 
      (3,5-di-tert-butylbenzene-1,2-diol) to 3,5-DTBQ dione 
      (3,5-di-tert-butylcyclohexa-3,5-diene-1,2-dione).
CI  - (c) 2022 The Authors. Published by American Chemical Society.
FAU - Titi, Abderrahim
AU  - Titi A
AD  - Laboratory of Applied and Environmental Chemistry, Mohammed First University, 
      Oujda60000, Morocco.
FAU - Touzani, Rachid
AU  - Touzani R
AUID- ORCID: 0000-0001-7333-697X
AD  - Laboratory of Applied and Environmental Chemistry, Mohammed First University, 
      Oujda60000, Morocco.
FAU - Moliterni, Anna
AU  - Moliterni A
AD  - Institute of Crystallography, CNR, Via Amendola, 122/O, Bari70126, Italy.
FAU - Giacobbe, Carlotta
AU  - Giacobbe C
AD  - European Synchrotron Radiation Facility, 71 Avenue Des Martyrs, Grenoble38040, 
      France.
FAU - Baldassarre, Francesco
AU  - Baldassarre F
AUID- ORCID: 0000-0001-9045-3764
AD  - Institute of Crystallography, CNR, Via Amendola, 122/O, Bari70126, Italy.
FAU - Taleb, Mustapha
AU  - Taleb M
AD  - Laboratory of Engineering, Organometallic, Molecular and Environment (LIMOME), 
      Faculty of Science, Universite Sidi Mohamed Ben Abdellah, Fez30000, Morocco.
FAU - Al-Zaqri, Nabil
AU  - Al-Zaqri N
AD  - Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, 
      Riyadh11451, Saudi Arabia.
FAU - Zarrouk, Abdelkader
AU  - Zarrouk A
AUID- ORCID: 0000-0002-5495-2125
AD  - Laboratory of Materials, Nanotechnology, and Environment, Faculty of Sciences, 
      Mohammed V University in Rabat, P.O. Box 1014, Agdal-Rabat11000, Morocco.
FAU - Warad, Ismail
AU  - Warad I
AUID- ORCID: 0000-0001-8853-8961
AD  - Department of Chemistry, AN-Najah National University, P.O. Box 7, Nablus P400, 
      Palestine.
LA  - eng
PT  - Journal Article
DEP - 20220907
PL  - United States
TA  - ACS Omega
JT  - ACS omega
JID - 101691658
PMC - PMC9494679
COIS- The authors declare no competing financial interest.
EDAT- 2022/09/27 06:00
MHDA- 2022/09/27 06:01
PMCR- 2022/09/07
CRDT- 2022/09/26 17:12
PHST- 2022/09/26 17:12 [entrez]
PHST- 2022/09/27 06:00 [pubmed]
PHST- 2022/09/27 06:01 [medline]
PHST- 2022/09/07 00:00 [pmc-release]
AID - 10.1021/acsomega.1c07032 [doi]
PST - epublish
SO  - ACS Omega. 2022 Sep 7;7(37):32949-32958. doi: 10.1021/acsomega.1c07032. 
      eCollection 2022 Sep 20.