One-Dimensional Organic–Inorganic Material (C<sub>6</sub>H<sub>9</sub>N<sub>2</sub>)<sub>2</sub>BiCl<sub>5</sub>: From Synthesis to Structural, Spectroscopic, and Electronic Characterizations
The new organic–inorganic compound (C<sub>6</sub>H<sub>9</sub>N<sub>2</sub>)<sub>2</sub>BiCl<sub>5</sub> (I) has been grown by the solvent evaporation method. The one-dimensional (1D) structure of the allylimidazolium chlorobismuthate (I) h...
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doaj-f78374ab0d1849f6b4a63c5a7775324d2021-02-19T00:05:40ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672021-02-01222030203010.3390/ijms22042030One-Dimensional Organic–Inorganic Material (C<sub>6</sub>H<sub>9</sub>N<sub>2</sub>)<sub>2</sub>BiCl<sub>5</sub>: From Synthesis to Structural, Spectroscopic, and Electronic CharacterizationsHela Ferjani0Hammouda Chebbi1Mohammed Fettouhi2Chemistry Department, College of Science, IMSIU (Imam Mohammad Ibn Saud Islamic University), Riyadh 11623, Saudi ArabiaUniversity of Tunis El Manar, Faculty of Sciences of Tunis, Laboratory of Materials, Crystal Chemistry and Applied Thermodynamics, 2092 El Manar II, TunisiaDepartment of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi ArabiaThe new organic–inorganic compound (C<sub>6</sub>H<sub>9</sub>N<sub>2</sub>)<sub>2</sub>BiCl<sub>5</sub> (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 BiCl<sub>5</sub><sup>2</sup><sup>−</sup>, built up of corner-sharing [BiCl<sub>6</sub><sup>3</sup><sup>−</sup>] 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<sup>…</sup>C (6.87) followed by C<sup>…</sup>C (2.85) and Bi<sup>…</sup>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.https://www.mdpi.com/1422-0067/22/4/2030crystal structurechlorobismuthatevibrational propertiesHirshfeld surface analysisDFToptical properties |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Hela Ferjani Hammouda Chebbi Mohammed Fettouhi |
spellingShingle |
Hela Ferjani Hammouda Chebbi Mohammed Fettouhi One-Dimensional Organic–Inorganic Material (C<sub>6</sub>H<sub>9</sub>N<sub>2</sub>)<sub>2</sub>BiCl<sub>5</sub>: From Synthesis to Structural, Spectroscopic, and Electronic Characterizations International Journal of Molecular Sciences crystal structure chlorobismuthate vibrational properties Hirshfeld surface analysis DFT optical properties |
author_facet |
Hela Ferjani Hammouda Chebbi Mohammed Fettouhi |
author_sort |
Hela Ferjani |
title |
One-Dimensional Organic–Inorganic Material (C<sub>6</sub>H<sub>9</sub>N<sub>2</sub>)<sub>2</sub>BiCl<sub>5</sub>: From Synthesis to Structural, Spectroscopic, and Electronic Characterizations |
title_short |
One-Dimensional Organic–Inorganic Material (C<sub>6</sub>H<sub>9</sub>N<sub>2</sub>)<sub>2</sub>BiCl<sub>5</sub>: From Synthesis to Structural, Spectroscopic, and Electronic Characterizations |
title_full |
One-Dimensional Organic–Inorganic Material (C<sub>6</sub>H<sub>9</sub>N<sub>2</sub>)<sub>2</sub>BiCl<sub>5</sub>: From Synthesis to Structural, Spectroscopic, and Electronic Characterizations |
title_fullStr |
One-Dimensional Organic–Inorganic Material (C<sub>6</sub>H<sub>9</sub>N<sub>2</sub>)<sub>2</sub>BiCl<sub>5</sub>: From Synthesis to Structural, Spectroscopic, and Electronic Characterizations |
title_full_unstemmed |
One-Dimensional Organic–Inorganic Material (C<sub>6</sub>H<sub>9</sub>N<sub>2</sub>)<sub>2</sub>BiCl<sub>5</sub>: From Synthesis to Structural, Spectroscopic, and Electronic Characterizations |
title_sort |
one-dimensional organic–inorganic material (c<sub>6</sub>h<sub>9</sub>n<sub>2</sub>)<sub>2</sub>bicl<sub>5</sub>: from synthesis to structural, spectroscopic, and electronic characterizations |
publisher |
MDPI AG |
series |
International Journal of Molecular Sciences |
issn |
1661-6596 1422-0067 |
publishDate |
2021-02-01 |
description |
The new organic–inorganic compound (C<sub>6</sub>H<sub>9</sub>N<sub>2</sub>)<sub>2</sub>BiCl<sub>5</sub> (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 BiCl<sub>5</sub><sup>2</sup><sup>−</sup>, built up of corner-sharing [BiCl<sub>6</sub><sup>3</sup><sup>−</sup>] 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<sup>…</sup>C (6.87) followed by C<sup>…</sup>C (2.85) and Bi<sup>…</sup>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. |
topic |
crystal structure chlorobismuthate vibrational properties Hirshfeld surface analysis DFT optical properties |
url |
https://www.mdpi.com/1422-0067/22/4/2030 |
work_keys_str_mv |
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