In the title complex, [Pt(NCS)(2)(C(8)H(6)N(4))], the Pt(II) ion is four-coordinated in a distorted square-planar environment defined by two pyrimidine N atoms derived from a chelating 2,2'-bipyrimidine (bpym) ligand and two mutually cis N atoms from two SCN(-) anions. The thio-cyanate ligands are almost linear, displaying N-C-S bond angles of 178.6 (11) and 173.7 (11)°, and the N atoms are slightly bent coordinated to the Pt atom with Pt-N-C bond angles of 172.7 (9) and 160.4 (10)°. In the crystal, mol-ecules are held together by C-H⋯S hydrogen bonds. Intra-molecular C-H⋯N hydrogen bonds are also observed.
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http://dx.doi.org/10.1107/S1600536812017552 | DOI Listing |
J Phys Chem A
January 2025
University of Göttingen, Institute for Physical Chemistry, Tammannstraße 6, 37077,Göttingen Germany.
Rotational spectroscopy is an excellent tool for structure determination, which can provide additional insights into local electronic structure by investigating the hyperfine pattern due to nuclear quadrupole coupling. Jet-cooled molecules are good experimental benchmark targets for electronic structure calculations, as they are free of environmental effects. We report the rotational spectra of 2-chlorobenzaldehyde, 3-chlorobenzaldehyde, and 4-chlorobenzaldehyde, including a complete experimental description of the nuclear quadrupole coupling constants, which were previously not experimentally determined.
View Article and Find Full Text PDFChemosphere
January 2025
Environment Research Institute, Shandong University, Qingdao, 266237, PR China.
Polyethylene terephthalate (PET) waste significantly contributes to the global plastic crisis, but enzymatic conversion has become an efficient and environmentally friendly strategy to combat it. Therefore, this study explored the Re-face selective depolymerization mechanisms of a novel PET-degradation peptidase, hydrolase 202. Theoretical calculations revealed that the first step, a catalytic triad-assisted nucleophilic attack, is the rate-determining step.
View Article and Find Full Text PDFChem Asian J
January 2025
Department of Chemistry, University at Albany, State University of New York, Albany, NY, 12222, USA.
The two-fold reduction of tetrabenzo[a,c,e,g]cyclooctatetraene (TBCOT, or tetraphenylene, 1) with K, Rb, and Cs metals reveals a distinctive core transformation pathway: a newly formed C-C bond converts the central eight-membered ring into a twisted core with two fused five-membered rings. This C-C bond of 1.589(3)-1.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
College of Chemistry, Chemical Engineering and Materials Science, and State Key Laboratory of Radiation Medicine and Protection, Soochow University, Suzhou, Jiangsu 215123, P. R. China.
A thorium-carbon double bond that corresponds to the sum of theoretical covalent double bond radii has long been sought after in the study of actinide-ligand multiple bonding as a synthetic target. However, the stabilization of this chemical bond remains a great challenge to date, in part because of a relatively poor energetic matching between 5f-/6d- orbitals of thorium and the 2s-/2p- frontier orbitals of carbon. Herein, we report the successful synthesis of a thorium-carbon double bond in a carbon-bridged actinide-transition metal cluster, i.
View Article and Find Full Text PDFDalton Trans
January 2025
Department of Chemistry, Panskura Banamali College, Panskura RS, WB 721152, India.
The coordination compounds featuring a {CuO} core, typically bridged by hydroxo or alkoxo groups, are particularly intriguing due to their notable magnetic properties and catalytic activity. In this study, we explored the synthesis and characterization of four new Schiff base ligands and their subsequent complexation with Cu salts, which resulted in the formation of three tetranuclear complexes: [Cu(L)]·2HO (1), [Cu(L)(HL)](Cl)(NO)·5HO (2), and [Cu(L)] (3), as well as one dinuclear complex: [Cu(L)] (4). These tetranuclear complexes all feature a {CuO} core, but with differing coordination environments around the Cu centers.
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