Author:
Ferjani Hela,Chebbi Hammouda,Fettouhi Mohammed
Abstract
The new organic–inorganic compound (C6H9N2)2BiCl5 (I) has been grown by the solvent evaporation method. The one-dimensional (1D) structure of the allylimidazolium chlorobismuthate (I) has been determined by single crystal X-ray diffraction. It crystallizes in the centrosymmetric space group C2/c and consists of 1-allylimidazolium cations and (1D) chains of the anion BiCl52−, built up of corner-sharing [BiCl63−] octahedra which are interconnected by means of hydrogen bonding contacts N/C–H⋯Cl. The intermolecular interactions were quantified using Hirshfeld surface analysis and the enrichment ratio established that the most important role in the stability of the crystal structure was provided by hydrogen bonding and H···H interactions. The highest value of E was calculated for the contact N⋯C (6.87) followed by C⋯C (2.85) and Bi⋯Cl (2.43). These contacts were favored and made the main contribution to the crystal packing. The vibrational modes were identified and assigned by infrared and Raman spectroscopy. The optical band gap (Eg = 3.26 eV) was calculated from the diffuse reflectance spectrum and showed that we can consider the material as a semiconductor. The density functional theory (DFT) has been used to determine the calculated gap, which was about 3.73 eV, and to explain the electronic structure of the title compound, its optical properties, and the stability of the organic part by the calculation of HOMO and LUMO energy and the Fukui indices.
Funder
The Deanship of Scientific Research, Imam Mohammad Ibn Saud Islamic University, Saudi Arabia
Subject
Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Spectroscopy,Molecular Biology,General Medicine,Catalysis
Cited by
5 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献
1. Supramolecular structure, Hirshfeld surface analysis, optical study and DFT calculations of a new chlorostannate(II) hybrid material;Journal of Molecular Structure;2024-04
2. Structural characterisation, BFDH morphology, DSC, infrared and Raman studies of the disordered tetramethylammonium nonachlorodibismuthate [(CH3)4N]3Bi2Cl9;Polyhedron;2024-02
3. Comprehensive analysis of the structural, elastic, electronic, optical, and mechanical properties of orthorhombic CS(NH2)2 under pressure: A first-principles approach;Materials Today Communications;2023-12
4. Recent advances on structural, thermal, vibrational, optical, phase transitions, and catalysis properties of alkylenediammonium halogenometallate materials (Metal: Bi, Sb, Halogen: Cl, Br, I);Reviews in Inorganic Chemistry;2022-07-07
5. Electrochemical and Spectroelectrochemical Studies on the Reactivity of Perimidine–Carbazole–Thiophene Monomers towards the Formation of Multidimensional Macromolecules versus Stable π-Dimeric States;Materials;2021-04-23