Superhalogens have been a subject of continuous attraction in the last four decades due to their unusual structures and interesting applications. In the quest for new superhalogens based on boronyl (BO) ligands, we investigate M(BO) anions using a high-level ab initio CCSD(T) and B3LYP density functional method for M = Li, Na, K, Be, Mg, Ca, B, and Al. Their structures are linear for M = Li, Na, K; trigonal planar for M = Be, Mg, Ca; and tetrahedral for M = B, Al. These anions are energetically and thermodynamically stable against various fragmentations. Their superhalogen property has been established due to their higher vertical detachment energy (VDE) than halogen, being in the range 4.44-7.81 eV. For a given , the stability and VDE of M(BO) anions decrease with an increase in the size of M, which is due to the decrease in charge delocalization on BO moieties. There exists a linear correlation between frontier orbitals energy gap and VDE with coefficient = 0.93888. It was also noticed that the BO ligand, due to the lower dimerization energy, can be preferably used as an inorganic analogue of CN. However, the structural relaxation in BO-based neutral species significantly affect the VDE and, hence, their superhalogen nature. We believe that these findings should be interesting for researchers working in superatomic chemistry as well as in boron chemistry.
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http://dx.doi.org/10.1021/acs.jpca.1c08773 | DOI Listing |
ACS Appl Mater Interfaces
February 2024
State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China.
MOF-derived photocatalytic materials have potential in degrading ciprofloxacin (CIP) in water and HCHO gas pollutants. Novel derivatization means and defect regulation are effective techniques for improving the performance of MOF-derived photocatalysis. Vacancy-rich BiOBr (MBO-) were derived in one step from Bi-MOF (CAU-17) by a modified double-solvent method.
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January 2024
Research Center for Crystal Materials, CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, CAS, 40-1 South Beijing Road, Urumqi 830011, China.
Borates are favored by materials scientists and chemists because of the significant electronegativity difference between B and O atoms and their flexible assembly modes resulting in abundant structures and excellent properties. For the design of deep-ultraviolet (DUV) optical crystals with excellent macroscopic performance, it is crucial to choose appropriate cations and anionic groups and microscopically reasonable assembly patterns. Herein, by introducing covalent tetrahedra ([MO], M = Mg, Al), two new mixed alkali metal and alkaline earth metal borates, RbMgBO and LiBaAl(BO), were synthesized using the melt method and high-temperature solution method.
View Article and Find Full Text PDFSci Rep
February 2022
Faculty of Agriculture, University of the Ryukyus, Okinawa, Japan.
It has been suggested that isoprene synthesis by isoprene synthase (IspS) proceeds via a substrate-assisted mechanism. The authors observed a non-enzymatic isoprene formation by Mn, which represents the basis of IspS enzyme reaction. Because IspS and many other terpene synthases require Mn metal ions as cofactor, this study characterized the formation reaction for the first time.
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January 2024
Palliative and Supportive Care, Mater Misericordiae Ltd, South Brisbane, Queensland, Australia.
Objectives: Malignant bowel obstruction (MBO) is a common, challenging condition in advanced cancer. Oral water-soluble contrast medium (Gastrografin) has been used in the management of MBO without quality studies of its effectiveness and safety. The purpose of this study was to evaluate the feasibility, effectiveness and adverse effects of Gastrografin in patients with MBO and to assess feasibility of the study protocol.
View Article and Find Full Text PDFChemosphere
May 2022
Faculty of Chemical Technology and Engineering, Bydgoszcz University of Science and Technology, 3 Seminaryjna Str, 85-326, Bydgoszcz, Poland.
Cobalt-zinc ferrite nanoparticles were synthesized using environmentally friendly approach with quince extract as a reducing agent. Crystal structure and morphology of the obtained materials were studied by XRD, SEM-EDS, Mössbauer and IR spectroscopy. The synthesized nanoparticles have a cubic spinel structure and crystallite size ranging from 5 to 9 nm.
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