مشخصات پژوهش

صفحه نخست /On the pivotal role of tetrel ...
عنوان On the pivotal role of tetrel bonding in the supramolecular architectures of PbII–NCS complexes with chelating thiosemicarbazide derivatives†
نوع پژوهش مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها thiosemicarbazide 1637-1646
چکیده Three new PbII complexes [Pb(LI)(SCN)]n, {[Pb(LII)](SCN)}n and {[Pb(HLIII)(SCN)](SCN)}n (HLI = N′-phenyl(pyridin-2-yl)methylene-N-phenylthiosemicarbazide, HLII = N′-amino(pyrazin-2-yl)methylenethiosemicarbazide, HLIII = N′-amino(pyridin-2-yl)methylenethiosemicarbazide) have been synthesized and characterized by spectroscopic techniques and single crystal X-ray diffraction. In all complexes, the corresponding organic ligand behaves as a tridentate N,N′,S-chelating species. A 1D supramolecular polymeric aggregation in complex [Pb(LI)(SCN)]n is dictated by the Pb⋯NCS and Pb⋯S[double bond, length as m-dash]C tetrel bonds formed between the [Pb(LI)(SCN)] species. 1D cationic coordination polymers ([Pb(LII)])nn+ in the structure of complex {[Pb(LII)](SCN)}n are linked into a 2D supramolecular polymeric layer through the Pb⋯NCS tetrel bonds and Pb⋯π(NCS) interactions formed with the nitrogen atom and the conjugated system of the free SCN− anions, respectively. The cationic species [Pb(HLIII)(SCN)]+ in the structure of complex {[Pb(HLIII)(SCN)](SCN)}n produce a 1D supramolecular polymer due to the Pb⋯SCN and Pb⋯S[double bond, length as m-dash]C tetrel bonds, further stabilized by the Pb⋯π(NCS) interactions formed with the conjugated system of the coordinated NCS− anion. The latter anions also link these 1D chains through the Pb⋯SCN tetrel bonds, yielding 1D supramolecular polymeric ribbons. The energetic relevance of the Pb⋯S and Pb⋯N tetrel bonds has been studied by DFT calculations. The tetrel bonds have been characterized using QTAIM and NCIplot analysis and rationalized using molecular electrostatic potential surface calculations.
پژوهشگران دمیر سفین (نفر ششم به بعد)، آنتونیو فرانترو (نفر ششم به بعد)، اننیو زانگراندو (نفر پنجم)، قدرت محمودی (نفر چهارم)، آلفونزو کاستیناراس (نفر سوم)، ایزابل گارسیا (نفر دوم)، باقر افتخاری سیس (نفر اول)