Synthesis, crystal structure and DFT calculations of a new Hg (II) metal-organic polymer

0469948 - FZÚ 2017 RIV NL eng J - Článek v odborném periodiku
Mirtamizdoust, B. - Roodsari, M.S. - Shaabani, B. - Dušek, Michal - Fejfarová, Karla
Synthesis, crystal structure and DFT calculations of a new Hg (II) metal-organic polymer.
Main Group Chemistry. Roč. 15, č. 3 (2016), s. 257-266. ISSN 1024-1221. E-ISSN 1745-1167
Grant ostatní: AV ČR(CZ) AP0701
Program: Akademická prémie - Praemium Academiae
Institucionální podpora: RVO:68378271
Klíčová slova: mercury (II) iodide * coordination polymer * square planar * tetrahedral geometry * density functional calculation
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 0.565, rok: 2016

A new mercury (II) coordination polymer {2[Hg(L)I2](HgI2)}n (1) [L: (E)-N´-(1-(pyridine-3-yl)ethylidene) isonicotinohydrazide]was synthesized by the reaction of mercury(II) iodide with the ligand under thermal gradient conditions using the branch-tube method and fully characterized by infrared spectroscopy, 1H NMR, elemental analysis and
single crystal X-ray diffraction. The supramolecular features in these complexes are guided and controlled by weak directional intermolecular interactions. The chains interact with each other through π–π and CH-π stacking interactions creating a 3D
framework. The structure was optimized by Density Functional Theory Calculations (DFT).
Trvalý link: http://hdl.handle.net/11104/0267703