Structural, electrochemical and catalytic elucidation of cyclooctadiene Ru(II)-nitrile complexes of the type [RuCl2(cod)(NCR)2

Please read abstract in the article.South African National Research Foundation.https://chemistry-europe.onlinelibrary.wiley.com/journal/236565492023-05-10hj2023Chemistr

Catena-poly [[ (benzyldiphenylphosphine-κP) silver(I)] -μ-nitrato-κ2O:O′- [ (benzyldiphenylphosphine-κP) silver (I) ] -μ-nitrato-κ4O,O′:O′,O′′]

SUPPLEMENTARY MATERIAL : Crystal structure: contains datablock(s) I. DOI: 10.1107/S2414314622007726/tk4081sup1.cifStructure factors: contains datablock(s) I. DOI: 10.1107/S2414314622007726/tk4081Isup2.hklSupporting information file. DOI: 10.1107/S2414314622007726/tk4081Isup3.cdxPlease read abstract in the article.The South African National Research Foundation (SA NRF), the University of Pretoria (UP) and the University of Johannesburg (UJ).http://iucrdata.iucr.orgam2023Chemistr

Multidentate NHC complexes of group IX metals featuring carbon-based tethers : synthesis and applications

Incorporation of N-tethers to N-heterocyclic carbene ligands to form a powerful class of multidentate, responsive ligand frameworks that have proven to be more than just ancillary ligands with reported success and usefulness in a multitude of applications. NHC complexes of group IX transition metals (Co, Rh, Ir) have enjoyed considerable research interest over the last two decades, owing to their vast range of accessible oxidation states, favourable stabilities and reactivities, as well as multi-functional use. The inclusion of carbon as a secondary binding atom has been extremely useful to help enable the resulting metal complex for complex C–H activation, small molecule fixation and activation, and unusual migratory insertion reactions. This comprehensive review communicates results that demonstrate the versatility of this carbon-based multidentate ligand series through inclusion of synthetic routes available to access the metal-NHC complexes, their associated stability and reactivity pathways, as well as advances made in several different applications, most notably homogeneous catalysis.The South African National Research Foundation and the University of Pretoria.http://www.elsevier.com/locate/ccrhj2022Chemistr

Molecular insights of metal-metal interactions in transition metal complexes using computational methods

Computational methods were used to analyse the interactions around the metal centres in three transition metal (TM) complexes for which the X-ray data are available. We were particularly interested in understanding the metal–metal interactions. We used concepts of bond order, natural population, quantum theory of atom in molecules, electron localisation functions (ELFs) and non-covalent interactions (NCIs). Our results indicate that these tools can be used effectively to help in having insights into the bonding of TM complexes.The Higher Education Commission (HEC) of Mauritius and the South African National Research Foundation.https://www.degruyter.com/journal/key/pac/htmlam2022Chemistr

Fischer carbene complexes of cobalt(I) : synthesis and structure

Please read abstract in the article.Cambridge Crystallographic Data Center Crystallographic data. Data associated with the article:) CCDC 1988149: Experimental Crystal Structure Determination (https://www.ccdc.cam.ac.uk/structures/search?id=doi:10.5517/ccdc.csd.cc24qtvk&sid=DataCite)CCDC 1988148: Experimental Crystal Structure Determination (https://www.ccdc.cam.ac.uk/structures/search?id=doi:10.5517/ccdc.csd.cc24qttj&sid=DataCite)CCDC 1988152: Experimental Crystal Structure Determination (https://www.ccdc.cam.ac.uk/structures/search?id=doi:10.5517/ccdc.csd.cc24qtyn&sid=DataCite)CCDC 1988151: Experimental Crystal Structure Determination (https://www.ccdc.cam.ac.uk/structures/search?id=doi:10.5517/ccdc.csd.cc24qtxm&sid=DataCite)The National Research Foundation, South Africa and Sasol Technology R&D Pty. Ltd. (South Africa).http://www.elsevier.com/locate/molstrhj2023Chemistr

Conformational study of [Cu(CF3COCHCO(C4H3X))2] (X = O or S), a combined experimental and DFT study

To date, only the trans isomers of [Cu(β-diketonato)2] complexes are isolated in the solid state. Both experimental solid state structures and density functional theory (DFT) calculations show that for [Cu(CF3COCHCO(C4H3X))2] complexes, the trans-2 conformer with X pointing towards the methine H of the β-diketonato ligand is obtained when X = O (complex 1). However, for X = S (complex 2), the trans-1 conformer with X pointing away from the methine H of the β-diketonato ligand, as well as the trans-2 conformer are possible, with trans-1 as the main conformer. A natural bond orbital (NBO) study provided new insights into the preferred orientation of the C4H3X group with respect to both the Cu(II) central atom and the β-diketonato ligand in [Cu(CF3COCHCO(C4H3X))2] complexes.The South African National Research Foundation (Grant numbers 113327, 96111) and the Central Research Fund of the University of the Free State, Bloemfontein, South Africa.http://www.elsevier.com/ locate/molstruc2020-12-15hj2019Chemistr

Tris (benzyldiphenylphosphane-jP) (nitrato-jO) - silver (I)

SUPPLEMENTARY MATERIALS: Crystal structure: contains datablock(s) I. DOI: 10.1107/S2414314622011476/wm4175sup1.cif x-07-x221147-sup1.cif (2.5M) GUID: 06AE854E-5357-4F12-9DC7-45E6328F9118 x-07-x221147-sup1.cif (2.5M)Structure factors: contains datablock(s) I. DOI: 10.1107/S2414314622011476/wm4175Isup2.hkl x-07-x221147-Isup2.hkl (1023K) GUID: 703EB775-89E6-422F-82F2-4E81A1BEC979x-07-x221147-Isup3.cdx (6.7K) GUID: 4A28EAA0-25BD-404D-B9D5-368965BE2DE8Supporting information file. DOI: 10.1107/S2414314622011476/wm4175Isup3.cdx CCDC reference: 2223250Please read abstract in the article.The University of Johannesburg, the University of Pretoria and the National Research Foundation.http://iucrdata.iucr.orgam2023Chemistr

Design, synthesis, and in silico‑in vitro antimalarial evaluation of 1,2,3‑triazole‑linked dihydropyrimidinone quinoline hybrids

Please read abstract in the article.The National Research Foundation (South Africa) and the University of Pretoria, South Africa. Open access funding provided by University of Pretoria.https://link.springer.com/journal/11224Chemistr

The crystal structure of fac-tricarbonyl(6-bromo-2,2-bipyridine-κ2 N,N)-(nitrato-κO)rhenium(I), C13H7BrN3O6Re

Please read abstract in the article.NRFhttps://www.degruyter.com/view/j/ncrsChemistr

Facile Suzuki-Miyaura coupling of activated aryl halides using new CpNiBr(NHC) complexes

Nine new Ni(II)-NHC complexes, [CpNiBr(NHC)], were synthesised from nickelocene and the corresponding symmetric or asymmetric alkyl/-benzyl/phenylethyl imidazolium bromide ligands in relatively high yield. Access to each of the synthesised symmetric or asymmetric alkyl/benzyl/phenylethyl imidazolium bromide salts was obtained through deprotonation of imidazole, followed by treatment with an alkyl- or aryl halide, which is subsequently followed with reaction of a secondary alkyl-, benzyl-, or phenylethyl halide. The series of [CpNiBr(NHC)] exhibited catalytic activity in the Suzuki-Miyaura coupling of activated aryl halides with phenylboronic acid to give the respective biphenyl and biphenyl-containing products. In general, the more electron-donating NHC-bearing Ni complexes showed higher activity with aryl halides bearing electron-withdrawing functionalities including carboxaldehyde moieties. All complexes were characterised by 1H- and 13C-NMR spectroscopy, FT-IR spectroscopy, CHN and MS analyses, along with six selected single crystal X-ray structures that are reported here.The National Research Foundation of South Africa (NRF) and the University of Pretoria (UP).http://www.elsevier.com/locate/jorganchem2017-07-31hb2016Chemistr