Structural investigation, spectroscopic properties, TD-DFT/DFT calculations and electrical properties of [C6H9N2]2 Sb2Cl8 hybrid compound

[EN]This research work's central focus is synthesizing a novel hybrid compound, formulated as [C6H9N2]2Sb2Cl8. This compound was prepared using the slow evaporation method and confirmed through single-crystal X-ray diffraction at 293 K. It crystallizes in the triclinic system with the centrosym...

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Autores: Tlili, Imen, Triki, Hamza, S. M. Abdelbaky, mohammed, Oueslati, Abderrazek, Mousdis, George, García-Granda, Santiago, Chaabouni, Slaheddine
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2024
País:España
Institución:Universidad de Salamanca (USAL)
Repositorio:GREDOS. Repositorio Institucional de la Universidad de Salamanca
OAI Identifier:oai:gredos.usal.es:10366/169999
Acceso en línea:http://hdl.handle.net/10366/169999
Access Level:acceso abierto
Palabra clave:Antimony (III) halide, Single crystal X-ray
Density functional theory
Hirshfeld surface, DFT calculations, electrical properties, TCR.
Antimony (III) halide
Single crystal X-ray
Hirshfeld surface
DFT calculations
Electrical properties
TCR
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oai_identifier_str oai:gredos.usal.es:10366/169999
network_acronym_str ES
network_name_str España
repository_id_str
dc.title.none.fl_str_mv Structural investigation, spectroscopic properties, TD-DFT/DFT calculations and electrical properties of [C6H9N2]2 Sb2Cl8 hybrid compound
title Structural investigation, spectroscopic properties, TD-DFT/DFT calculations and electrical properties of [C6H9N2]2 Sb2Cl8 hybrid compound
spellingShingle Structural investigation, spectroscopic properties, TD-DFT/DFT calculations and electrical properties of [C6H9N2]2 Sb2Cl8 hybrid compound
Tlili, Imen
Antimony (III) halide, Single crystal X-ray
Density functional theory
Hirshfeld surface, DFT calculations, electrical properties, TCR.
Antimony (III) halide
Single crystal X-ray
Density functional theory
Hirshfeld surface
DFT calculations
Electrical properties
TCR
title_short Structural investigation, spectroscopic properties, TD-DFT/DFT calculations and electrical properties of [C6H9N2]2 Sb2Cl8 hybrid compound
title_full Structural investigation, spectroscopic properties, TD-DFT/DFT calculations and electrical properties of [C6H9N2]2 Sb2Cl8 hybrid compound
title_fullStr Structural investigation, spectroscopic properties, TD-DFT/DFT calculations and electrical properties of [C6H9N2]2 Sb2Cl8 hybrid compound
title_full_unstemmed Structural investigation, spectroscopic properties, TD-DFT/DFT calculations and electrical properties of [C6H9N2]2 Sb2Cl8 hybrid compound
title_sort Structural investigation, spectroscopic properties, TD-DFT/DFT calculations and electrical properties of [C6H9N2]2 Sb2Cl8 hybrid compound
dc.creator.none.fl_str_mv Tlili, Imen
Triki, Hamza
S. M. Abdelbaky, mohammed
Oueslati, Abderrazek
Mousdis, George
García-Granda, Santiago
Chaabouni, Slaheddine
author Tlili, Imen
author_facet Tlili, Imen
Triki, Hamza
S. M. Abdelbaky, mohammed
Oueslati, Abderrazek
Mousdis, George
García-Granda, Santiago
Chaabouni, Slaheddine
author_role author
author2 Triki, Hamza
S. M. Abdelbaky, mohammed
Oueslati, Abderrazek
Mousdis, George
García-Granda, Santiago
Chaabouni, Slaheddine
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Antimony (III) halide, Single crystal X-ray
Density functional theory
Hirshfeld surface, DFT calculations, electrical properties, TCR.
Antimony (III) halide
Single crystal X-ray
Density functional theory
Hirshfeld surface
DFT calculations
Electrical properties
TCR
topic Antimony (III) halide, Single crystal X-ray
Density functional theory
Hirshfeld surface, DFT calculations, electrical properties, TCR.
Antimony (III) halide
Single crystal X-ray
Density functional theory
Hirshfeld surface
DFT calculations
Electrical properties
TCR
description [EN]This research work's central focus is synthesizing a novel hybrid compound, formulated as [C6H9N2]2Sb2Cl8. This compound was prepared using the slow evaporation method and confirmed through single-crystal X-ray diffraction at 293 K. It crystallizes in the triclinic system with the centrosymmetric space group P1 ̅ symmetry, and its unit cell (Z = 2). The intermolecular interactions have been studied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the Cl--H contacts contribute the most to the surface area (63.6%). Computational studies that include geometry optimization and harmonic vibrational frequencies were performed using B3LYP method with GENECP set. Acceptable consistency was observed between calculated and experimental results. The assignment of wavenumbers was based on potential energy distribution (PED) using Vibrational Energy Distribution Analysis (VEDA) software. The optical band gap determined by UV-Visible spectroscopy is 3.48eV for a direct allowed transition. Impedance spectroscopy was performed over a temperature range of 313 K to 413 K and a freqThis research work's central focus is synthesizing a novel hybrid compound, formulated as [C6H9N2]2Sb2Cl8. This compound was prepared using the slow evaporation method and confirmed through single-crystal X-ray diffraction at 293 K. It crystallizes in the triclinic system with the centrosymmetric space group P1 ̅ symmetry, and its unit cell (Z = 2). The intermolecular interactions have been studied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the Cl--H contacts contribute the most to the surface area (63.6%). Computational studies that include geometry optimization and harmonic vibrational frequencies were performed using B3LYP method with GENECP set. Acceptable consistency was observed between calculated and experimental results. The assignment of wavenumbers was based on potential energy distribution (PED) using Vibrational Energy Distribution Analysis (VEDA) software. The optical band gap determined by UV-Visible spectroscopy is 3.48eV for a direct allowed transition. Impedance spectroscopy was performed over a temperature range of 313 K to 413 K and a frequency range of 0.1 Hz to 1 MHz. The Nyquist plots indicated the presence of grain contributions. The conductivity study revealed that the synthesized material exhibits semiconductor behavior. A thermally activated conduction process was identified through the study of alternating conductivity, with a calculated activation energy of 1.104 eV. Additionally, the title compound exhibits a negative temperature coefficient of resistivity (TCR) with value of -13%, suggesting the suitability of the sample for IR radiation detection applications. uency range of 0.1 Hz to 1 MHz. The Nyquist plots indicated the presence of grain contributions. The conductivity study revealed that the synthesized material exhibits semiconductor behavior. A thermally activated conduction process was identified through the study of alternating conductivity, with a calculated activation energy of 1.104 eV. Additionally, the title compound exhibits a negative temperature coefficient of resistivity (TCR) with value of -13%, suggesting the suitability of the sample for IR radiation detection applications.
publishDate 2024
dc.date.none.fl_str_mv 2024
2026
2026
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10366/169999
url http://hdl.handle.net/10366/169999
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:GREDOS. Repositorio Institucional de la Universidad de Salamanca
instname:Universidad de Salamanca (USAL)
instname_str Universidad de Salamanca (USAL)
reponame_str GREDOS. Repositorio Institucional de la Universidad de Salamanca
collection GREDOS. Repositorio Institucional de la Universidad de Salamanca
repository.name.fl_str_mv
repository.mail.fl_str_mv
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spelling Structural investigation, spectroscopic properties, TD-DFT/DFT calculations and electrical properties of [C6H9N2]2 Sb2Cl8 hybrid compoundTlili, ImenTriki, HamzaS. M. Abdelbaky, mohammedOueslati, AbderrazekMousdis, GeorgeGarcía-Granda, SantiagoChaabouni, SlaheddineAntimony (III) halide, Single crystal X-rayDensity functional theoryHirshfeld surface, DFT calculations, electrical properties, TCR.Antimony (III) halideSingle crystal X-rayDensity functional theoryHirshfeld surfaceDFT calculationsElectrical propertiesTCR[EN]This research work's central focus is synthesizing a novel hybrid compound, formulated as [C6H9N2]2Sb2Cl8. This compound was prepared using the slow evaporation method and confirmed through single-crystal X-ray diffraction at 293 K. It crystallizes in the triclinic system with the centrosymmetric space group P1 ̅ symmetry, and its unit cell (Z = 2). The intermolecular interactions have been studied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the Cl--H contacts contribute the most to the surface area (63.6%). Computational studies that include geometry optimization and harmonic vibrational frequencies were performed using B3LYP method with GENECP set. Acceptable consistency was observed between calculated and experimental results. The assignment of wavenumbers was based on potential energy distribution (PED) using Vibrational Energy Distribution Analysis (VEDA) software. The optical band gap determined by UV-Visible spectroscopy is 3.48eV for a direct allowed transition. Impedance spectroscopy was performed over a temperature range of 313 K to 413 K and a freqThis research work's central focus is synthesizing a novel hybrid compound, formulated as [C6H9N2]2Sb2Cl8. This compound was prepared using the slow evaporation method and confirmed through single-crystal X-ray diffraction at 293 K. It crystallizes in the triclinic system with the centrosymmetric space group P1 ̅ symmetry, and its unit cell (Z = 2). The intermolecular interactions have been studied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the Cl--H contacts contribute the most to the surface area (63.6%). Computational studies that include geometry optimization and harmonic vibrational frequencies were performed using B3LYP method with GENECP set. Acceptable consistency was observed between calculated and experimental results. The assignment of wavenumbers was based on potential energy distribution (PED) using Vibrational Energy Distribution Analysis (VEDA) software. The optical band gap determined by UV-Visible spectroscopy is 3.48eV for a direct allowed transition. Impedance spectroscopy was performed over a temperature range of 313 K to 413 K and a frequency range of 0.1 Hz to 1 MHz. The Nyquist plots indicated the presence of grain contributions. The conductivity study revealed that the synthesized material exhibits semiconductor behavior. A thermally activated conduction process was identified through the study of alternating conductivity, with a calculated activation energy of 1.104 eV. Additionally, the title compound exhibits a negative temperature coefficient of resistivity (TCR) with value of -13%, suggesting the suitability of the sample for IR radiation detection applications. uency range of 0.1 Hz to 1 MHz. The Nyquist plots indicated the presence of grain contributions. The conductivity study revealed that the synthesized material exhibits semiconductor behavior. A thermally activated conduction process was identified through the study of alternating conductivity, with a calculated activation energy of 1.104 eV. Additionally, the title compound exhibits a negative temperature coefficient of resistivity (TCR) with value of -13%, suggesting the suitability of the sample for IR radiation detection applications.Elsevier202620262024info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10366/169999reponame:GREDOS. Repositorio Institucional de la Universidad de Salamancainstname:Universidad de Salamanca (USAL)Inglésinfo:eu-repo/semantics/openAccessoai:gredos.usal.es:10366/1699992026-06-07T06:28:51Z
score 15,811543

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