مشخصات پژوهش

صفحه نخست /Pb⋯X (X = N, S, I) tetrel ...
عنوان Pb⋯X (X = N, S, I) tetrel bonding interactions in Pb(II) complexes: X-ray characterization, Hirshfeld surfaces and DFT calculations
نوع پژوهش مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها tetrel ;supramolecular ;hemidirectionally
چکیده Four new Pb(II) complexes of nicotinoylhydrazone and picolinoylhydrazone-based ligands and three different anionic co-ligands (acetate, thiocyanate and iodide) have been synthesized and characterized by structural, analytical and spectroscopic methods. The ligands coordinate to the Pb(II) metal center in a tridentate fashion via two nitrogen and one oxygen donor atoms either in mono-deprotonated or in neutral forms. Single-crystal X-ray crystallography reveals that the molecular complexes aggregate into larger entities depending upon the anion coordinated to the metal centre. The Pb(II) center is hemidirectionally coordinated and, consequently, it is sterically ideal for establishing tetrel bonding interactions. Consequently, in the crystal structures of all the complexes, the Pb participates in short contacts with nitrogen, iodide or sulphur atoms. These contacts are shorter than the sums of the van der Waals radii and larger than the sums of the covalent radii, therefore they can be defined as non-covalent tetrel bonding interactions. They interconnect the covalently bonded units (monomers or dimers) into supramolecular assemblies (1D infinite chains and 3D structures). Hirshfeld surface analysis and fingerprint plots have been used to analyse the contribution of contacts involving the Pb atom. We have analysed the interesting supramolecular assemblies observed in the solid state of all four complexes by means of DFT calculations and characterized them using Bader's theory of atoms-in-molecules.
پژوهشگران آنتونیو فرانترو (نفر ششم به بعد)، توماس دوئرت (نفر ششم به بعد)، ولادیمیر استیلینوویچ (نفر ششم به بعد)، جاناتان وایت (نفر ششم به بعد)، آتش قربانو (نفر پنجم)، فدور زوبکو (نفر چهارم)، آنتونیو بوازو (نفر سوم)، سایکات ست (نفر دوم)، قدرت محمودی (نفر اول)