مشخصات پژوهش

صفحه نخست /Crystal packing of a ...
عنوان Crystal packing of a zinc(II)-azide complex with a N,N,S-tridentate thiosemicarbazone ligand: An experimental and computational study
نوع پژوهش مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها Thiosemicarbazone Pseudo-halide ligand Chalcogen-chalcogen interaction Sulfur-sulfur
چکیده The aim of this study was to provide a crystallographic and electronic analysis of a zinc(II)-azide complex with a N,N,S-tridentate thiosemicarbazone ligand. The characterization was performed by single-crystal X-ray diffraction, elemental analysis and FT-IR spectroscopy. This compound showed a distorted squareplanar structure and its crystal structure was in the triclinic space group P1 with Z¼ 2. Based on the Hirshfeld surface analysis, the van der Waals forces, N,,,H hydrogen bonds and CeH,,,p are the main intermolecular interactions that stabilize the crystal packing assembly. In addition, the Density Functional Theory (DFT) was used to predict the electronic properties. DFT calculations estimated interaction energy of 12.6 kcal mol1 required to form the dimer structure. Nevertheless, based on a Natural Bond Orbital (NBO) analysis, two hydrogen bonds between nitrogen atoms of the azide group and the hydrogen atom of the amine one (NeH,,,N) are the main interactions responsible for the stabilization of the dimer structure studied. In addition, we were also able to characterize other important intermolecular interactions as the Sulfur,,,Sulfur and the CeH,,,N formed between the azide groups and the aromatic rings performed with the Quantum Theory of Atoms in Molecules (QTAIM).
پژوهشگران سینارا دوسانتوز (نفر اول)، آلاین اولیویرا (نفر دوم)، جینیسون سانتوز (نفر سوم)، قدرت محمودی (نفر چهارم)، فرهاد اکبری افخمی (نفر پنجم)، پاتریکا سانتیاگو (نفر ششم به بعد)، رومیل ویننا (نفر ششم به بعد)، آلبریکا داسیلوا (نفر ششم به بعد)، رجینا ساتوز (نفر ششم به بعد)