Complexes of BiCl3with hydrazone derived ligands: a Möbius-like discrete metal chelateversusa salt-like porous polymeric structure

In this work we have synthesized and characterized a new helical complex of BiCl3, namely[Bi(LI)Cl3], fabricated with an extremely bulky ligand, 1,2-diphenyl-1,2-bis((phenyl(pyridin-2-yl)methylene)hydrazono)ethane (LI). The same reaction of BiCl3withN′-(4-hydroxybenzylidene)isonicotinohydrazide (HLII) has allowed us to obtain a salt-like porous polymeric structure([H2LII]2[BiCl5]·EtOH)n. As evidenced from the single crystal X-ray analysis data, complex[Bi(LI)Cl3]is a Möbius-like discrete metal chelate, where the BiIIIatom is seven-coordinated in a distorted pentagonal bipyramidal N4Cl3geometry and the organic ligandLIadopts a helical twist conformation. The structure of compound([H2LII]2[BiCl5]·EtOH)ncomprises monoprotonated non-coordinated organic molecules [H2LII]+counterbalanced by a [BiCl5]2−anionic fragment, which, in turn, forms a 1D zig-zag polymeric chain. The organic molecules are arranged in a centrosymmetric fashion yielding a hydrogen bonded tetramer with a rectangular cavity of dimensions 7.55 × 9.02 Å. The tetramers are stacked through weak intermolecular interactions, yielding 1D infinite channels. Thus, complex([H2LII]2[BiCl5]·EtOH)nwas found to be a porous organic-inorganic hybrid compound. By using DFT calculations we have analyzed and rationalized the molecular electrostatic potential (MEP) surfaces and, through the quantum theory of the “atoms-in-molecules” (QTAIM) computational tool, the hydrogen bonding interactions observed in the solid state of both crystal structures, focusing on the competition between O-H⋯O and N-H⋯O hydrogen bonds in([H2LII]2[BiCl5]·EtOH)n. © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020.

Akbari Afkhami F. , Mahmoudi G. 2 , Miroslaw B.3 , Qu F.1 , Gupta A.1 , Frontera A.4 , Zubkov F.I. 5 , Zangrando E.6 , Safin D.A.7, 8, 9
Royal Society of Chemistry
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  • 1 Department of Chemistry, University of Alabama, Box 870336, 250 Hackberry Lane, Tuscaloosa, Alabama 35487, United States
  • 2 Department of Chemistry, Faculty of Science, University of Maragheh, P.O. Box 55181-83111, Maragheh, Iran
  • 3 Department of General and Coordination Chemistry and Crystallography, Institute of Chemical Sciences, Faculty of Chemistry, Maria Curie-Sklodowska University in Lublin, Pl. Marii Curie-Sklodowskiej 3, Lublin, 20-031, Poland
  • 4 Departament de Química, Universitat de les Illes Balears, Crta de Valldemossa km 7.5, Palma de Mallorca, Baleares 07122, Spain
  • 5 Organic Chemistry Department, Faculty of Science, Peoples' Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St, Moscow, 117198, Russian Federation
  • 6 Department of Chemical and Pharmaceutical Sciences, University of Trieste, Via L. Giorgieri 1, Trieste, 34127, Italy
  • 7 University of Tyumen, Volodarskogo Str. 6, Tyumen, 625003, Russian Federation
  • 8 West-Siberian interregional scientific and educational center, Russian Federation
  • 9 Innovation Center for Chemical and Pharmaceutical Technologies, Ural Federal University named after the First President of Russia B.N. Eltsin, Mira Str. 19, Ekaterinburg, 620002, Russian Federation
Ключевые слова
Bismuth compounds; Chelation; Complexation; Computation theory; Crystal atomic structure; Dyes; Energy dispersive X ray analysis; Ethanol; Ligands; Molecules; Oligomers; organic-inorganic materials; Quantum theory; Single crystals; X ray diffraction analysis; Atoms in Molecules; Computational tools; Hydrogen bonding interactions; Molecular electrostatic potentials; Organic-inorganic hybrid compounds; Polymeric structures; Single crystal X-ray analysis; Weak intermolecular interactions; Hydrogen bonds; benzylidene derivative; bismuth derivative; hydrazone derivative; inorganic compound; isonicotinic acid; ligand; metal chelate; organic compound; polymer; pyridine derivative; tetramer; Article; chemical structure; crystal structure; density functional theory; hybrid; hydrogen bond; molecular interaction; porosity; priority journal; quantum theory; surface property; synthesis; X ray powder diffraction
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