Structural study, vibrational and optical properties, Hirshfeld surface analysis and DFT investigation of a novel organic cation hexachloridostannate(IV), (C5H8N3)2[SnCl6]

In this work, a novel compound bis(2,6-diaminopyridinium) hexachloridostannate(IV), formulated as (C5H8N3)2[SnCl6], has been synthesized and characterized by powder and single crystal X-ray diffraction (XRD), IR and UV–Vis spectroscopies, and Hirshfeld surface analysis. The title compound crystalliz...

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Authors: Moussa, Oumaima ben, Chebbi, Hammouda, Arfaoui, Youssef, Falvello, Larry R., Tomás, Milagros, Faouzi Zid, Mohamed
Format: article
Status:Versión aceptada para publicación
Publication Date:2019
Country:España
Institution:Consejo Superior de Investigaciones Científicas (CSIC)
Repository:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/202568
Online Access:http://hdl.handle.net/10261/202568
Access Level:Open access
Keyword:Hexachloridostannate
Crystal structures
Hirshfeld surface
Gap energy
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spelling Structural study, vibrational and optical properties, Hirshfeld surface analysis and DFT investigation of a novel organic cation hexachloridostannate(IV), (C5H8N3)2[SnCl6]Moussa, Oumaima benChebbi, HammoudaArfaoui, YoussefFalvello, Larry R.Tomás, MilagrosFaouzi Zid, MohamedHexachloridostannateCrystal structuresHirshfeld surfaceGap energyIn this work, a novel compound bis(2,6-diaminopyridinium) hexachloridostannate(IV), formulated as (C5H8N3)2[SnCl6], has been synthesized and characterized by powder and single crystal X-ray diffraction (XRD), IR and UV–Vis spectroscopies, and Hirshfeld surface analysis. The title compound crystallizes in the monoclinic system, P21/c space group with a = 7.1481(2) Å, b = 11.1164 (3) Å, c = 12.4535(1) Å, β = 104.688(4)⁰ and V = 957.23(4) Å3. Its crystal structure can be described as an alternation between organic and inorganic columns running along the a-axis. The structure is stabilized by N–H ….Cl hydrogen bonds and π-π interactions. Hirshfeld surface analysis has been performed to gain insight into the behavior of intermolecular interactions. The powder XRD data confirms the phase purity of the crystalline sample. The calculations were performed using the B3LYP functional and 6-311 + G(2d, 2p) basis set for H, C, N, Cl and LANL2DZ for Sn. The optical proprieties were investigated by UV–Vis spectroscopy study and the electronic properties HOMO and LUMO energies were calculated by TD-DFT and the CPCM model using methanol as solvent. The nucleophilic and electrophilic binding site regions are elucidated using the molecular electrostatic potential (MEP).Peer reviewedElsevierConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202020202019info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/202568reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttps://doi.org/10.1016/j.molstruc.2019.05.066Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2025682026-05-22T06:33:51Z
dc.title.none.fl_str_mv Structural study, vibrational and optical properties, Hirshfeld surface analysis and DFT investigation of a novel organic cation hexachloridostannate(IV), (C5H8N3)2[SnCl6]
title Structural study, vibrational and optical properties, Hirshfeld surface analysis and DFT investigation of a novel organic cation hexachloridostannate(IV), (C5H8N3)2[SnCl6]
spellingShingle Structural study, vibrational and optical properties, Hirshfeld surface analysis and DFT investigation of a novel organic cation hexachloridostannate(IV), (C5H8N3)2[SnCl6]
Moussa, Oumaima ben
Hexachloridostannate
Crystal structures
Hirshfeld surface
Gap energy
title_short Structural study, vibrational and optical properties, Hirshfeld surface analysis and DFT investigation of a novel organic cation hexachloridostannate(IV), (C5H8N3)2[SnCl6]
title_full Structural study, vibrational and optical properties, Hirshfeld surface analysis and DFT investigation of a novel organic cation hexachloridostannate(IV), (C5H8N3)2[SnCl6]
title_fullStr Structural study, vibrational and optical properties, Hirshfeld surface analysis and DFT investigation of a novel organic cation hexachloridostannate(IV), (C5H8N3)2[SnCl6]
title_full_unstemmed Structural study, vibrational and optical properties, Hirshfeld surface analysis and DFT investigation of a novel organic cation hexachloridostannate(IV), (C5H8N3)2[SnCl6]
title_sort Structural study, vibrational and optical properties, Hirshfeld surface analysis and DFT investigation of a novel organic cation hexachloridostannate(IV), (C5H8N3)2[SnCl6]
dc.creator.none.fl_str_mv Moussa, Oumaima ben
Chebbi, Hammouda
Arfaoui, Youssef
Falvello, Larry R.
Tomás, Milagros
Faouzi Zid, Mohamed
author Moussa, Oumaima ben
author_facet Moussa, Oumaima ben
Chebbi, Hammouda
Arfaoui, Youssef
Falvello, Larry R.
Tomás, Milagros
Faouzi Zid, Mohamed
author_role author
author2 Chebbi, Hammouda
Arfaoui, Youssef
Falvello, Larry R.
Tomás, Milagros
Faouzi Zid, Mohamed
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Hexachloridostannate
Crystal structures
Hirshfeld surface
Gap energy
topic Hexachloridostannate
Crystal structures
Hirshfeld surface
Gap energy
description In this work, a novel compound bis(2,6-diaminopyridinium) hexachloridostannate(IV), formulated as (C5H8N3)2[SnCl6], has been synthesized and characterized by powder and single crystal X-ray diffraction (XRD), IR and UV–Vis spectroscopies, and Hirshfeld surface analysis. The title compound crystallizes in the monoclinic system, P21/c space group with a = 7.1481(2) Å, b = 11.1164 (3) Å, c = 12.4535(1) Å, β = 104.688(4)⁰ and V = 957.23(4) Å3. Its crystal structure can be described as an alternation between organic and inorganic columns running along the a-axis. The structure is stabilized by N–H ….Cl hydrogen bonds and π-π interactions. Hirshfeld surface analysis has been performed to gain insight into the behavior of intermolecular interactions. The powder XRD data confirms the phase purity of the crystalline sample. The calculations were performed using the B3LYP functional and 6-311 + G(2d, 2p) basis set for H, C, N, Cl and LANL2DZ for Sn. The optical proprieties were investigated by UV–Vis spectroscopy study and the electronic properties HOMO and LUMO energies were calculated by TD-DFT and the CPCM model using methanol as solvent. The nucleophilic and electrophilic binding site regions are elucidated using the molecular electrostatic potential (MEP).
publishDate 2019
dc.date.none.fl_str_mv 2019
2020
2020
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/202568
url http://hdl.handle.net/10261/202568
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv https://doi.org/10.1016/j.molstruc.2019.05.066
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,812429

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