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Structure cristalline, caractérisation spectroscopique, calcul DFT et analyse de surface Hirshfeld du perchlorate de p-toluidinium
The synthesis of p-toluidinium perchlorate (systematic name: 4-methylanilinium perchlorate), C(7)H(10)N(+)·ClO(4) (−), was carried out from an aqueous reaction of perchloric acid with p-toluidine. This compound was characterized by powder XRD, IR and UV–Vis spectroscopy. The structure was further c...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2018
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5956314/ https://www.ncbi.nlm.nih.gov/pubmed/29850031 http://dx.doi.org/10.1107/S2056989017018096 |
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author | Ben Jomaa, Meriam Chebbi, Hammouda Fakhar Bourguiba, Noura Zid, Mohamed Faouzi |
author_facet | Ben Jomaa, Meriam Chebbi, Hammouda Fakhar Bourguiba, Noura Zid, Mohamed Faouzi |
author_sort | Ben Jomaa, Meriam |
collection | PubMed |
description | The synthesis of p-toluidinium perchlorate (systematic name: 4-methylanilinium perchlorate), C(7)H(10)N(+)·ClO(4) (−), was carried out from an aqueous reaction of perchloric acid with p-toluidine. This compound was characterized by powder XRD, IR and UV–Vis spectroscopy. The structure was further confirmed by a single-crystal X-ray diffraction study. The crystal structure is formed by a succession of two-dimensional molecular layers consisting of perchlorate anions and organic cations parallel to the (100) plane and located at x = 2n + ½ (n ∈ Z). Each mixed layer is formed by infinite chains {C(7)H(10)N(+)·ClO(4) (−)}(n) parallel to the [010] direction and developing along the c axis, generating R (2) (4)(8), R (2) (2)(4) and R (4) (4)(12) graph-set motifs. The results of a theoretical study using the DFT method at the B3LYP/6–311++G(d,p) level are in good agreement with the experimental data. Hirshfeld surface and fingerprint plots reveal that the structure is dominated by O⋯H/H⋯O (54.2%), H⋯H (26.9%) and C—H ⋯π (14.3%) contacts. The studied crystal was refined as a two-component twin |
format | Online Article Text |
id | pubmed-5956314 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-59563142018-05-30 Structure cristalline, caractérisation spectroscopique, calcul DFT et analyse de surface Hirshfeld du perchlorate de p-toluidinium Ben Jomaa, Meriam Chebbi, Hammouda Fakhar Bourguiba, Noura Zid, Mohamed Faouzi Acta Crystallogr E Crystallogr Commun Research Communications The synthesis of p-toluidinium perchlorate (systematic name: 4-methylanilinium perchlorate), C(7)H(10)N(+)·ClO(4) (−), was carried out from an aqueous reaction of perchloric acid with p-toluidine. This compound was characterized by powder XRD, IR and UV–Vis spectroscopy. The structure was further confirmed by a single-crystal X-ray diffraction study. The crystal structure is formed by a succession of two-dimensional molecular layers consisting of perchlorate anions and organic cations parallel to the (100) plane and located at x = 2n + ½ (n ∈ Z). Each mixed layer is formed by infinite chains {C(7)H(10)N(+)·ClO(4) (−)}(n) parallel to the [010] direction and developing along the c axis, generating R (2) (4)(8), R (2) (2)(4) and R (4) (4)(12) graph-set motifs. The results of a theoretical study using the DFT method at the B3LYP/6–311++G(d,p) level are in good agreement with the experimental data. Hirshfeld surface and fingerprint plots reveal that the structure is dominated by O⋯H/H⋯O (54.2%), H⋯H (26.9%) and C—H ⋯π (14.3%) contacts. The studied crystal was refined as a two-component twin International Union of Crystallography 2018-01-09 /pmc/articles/PMC5956314/ /pubmed/29850031 http://dx.doi.org/10.1107/S2056989017018096 Text en © Ben Jomaa et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/ |
spellingShingle | Research Communications Ben Jomaa, Meriam Chebbi, Hammouda Fakhar Bourguiba, Noura Zid, Mohamed Faouzi Structure cristalline, caractérisation spectroscopique, calcul DFT et analyse de surface Hirshfeld du perchlorate de p-toluidinium |
title | Structure cristalline, caractérisation spectroscopique, calcul DFT et analyse de surface Hirshfeld du perchlorate de p-toluidinium |
title_full | Structure cristalline, caractérisation spectroscopique, calcul DFT et analyse de surface Hirshfeld du perchlorate de p-toluidinium |
title_fullStr | Structure cristalline, caractérisation spectroscopique, calcul DFT et analyse de surface Hirshfeld du perchlorate de p-toluidinium |
title_full_unstemmed | Structure cristalline, caractérisation spectroscopique, calcul DFT et analyse de surface Hirshfeld du perchlorate de p-toluidinium |
title_short | Structure cristalline, caractérisation spectroscopique, calcul DFT et analyse de surface Hirshfeld du perchlorate de p-toluidinium |
title_sort | structure cristalline, caractérisation spectroscopique, calcul dft et analyse de surface hirshfeld du perchlorate de p-toluidinium |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5956314/ https://www.ncbi.nlm.nih.gov/pubmed/29850031 http://dx.doi.org/10.1107/S2056989017018096 |
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