Intermolecular Forces Driving Hexamethylenetetramine Co-Crystal Formation, a DFT and XRD Analysis
Interest in co-crystals formation has been constantly growing since their discovery, almost a century ago. Such success is due to the ability to tune the physical-chemical properties of the components in solid state by avoiding a change in their molecular structure. The properties influenced by the...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-09-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/26/19/5746 |
| _version_ | 1797516020301168640 |
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| author | Giovanni Bella Francesco Nicolò Giuseppe Bruno Antonio Santoro |
| author_facet | Giovanni Bella Francesco Nicolò Giuseppe Bruno Antonio Santoro |
| author_sort | Giovanni Bella |
| collection | DOAJ |
| description | Interest in co-crystals formation has been constantly growing since their discovery, almost a century ago. Such success is due to the ability to tune the physical-chemical properties of the components in solid state by avoiding a change in their molecular structure. The properties influenced by the co-crystals formation range from an improvement of mechanical features and chemical stability to different solubility. In the scientific research area, the pharmacological field is undoubtedly one of those in which an expansion of the co-crystal knowledge can offer wide benefits. In this work, we described the crystalline structure of hexamethylenetetramine co-crystallized with the isophthalic acid, and we compared it with another co-crystal, showing the same components but different stoichiometry. To give a wider overview on the nature of the interactions behind the observed crystal packing and to rationalize the reasons of its formation, a computational analysis on such structures was carried out. |
| first_indexed | 2024-03-10T06:55:25Z |
| format | Article |
| id | doaj.art-ce7618ac7b3c4821841d6ca061369576 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T06:55:25Z |
| publishDate | 2021-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-ce7618ac7b3c4821841d6ca0613695762023-11-22T16:32:01ZengMDPI AGMolecules1420-30492021-09-012619574610.3390/molecules26195746Intermolecular Forces Driving Hexamethylenetetramine Co-Crystal Formation, a DFT and XRD AnalysisGiovanni Bella0Francesco Nicolò1Giuseppe Bruno2Antonio Santoro3Department of Chemical, Biological, Pharmaceutical and Environmental Sciences, University of Messina, Viale F. Stagno d’Alcontres 31, 98166 Messina, ItalyDepartment of Chemical, Biological, Pharmaceutical and Environmental Sciences, University of Messina, Viale F. Stagno d’Alcontres 31, 98166 Messina, ItalyDepartment of Chemical, Biological, Pharmaceutical and Environmental Sciences, University of Messina, Viale F. Stagno d’Alcontres 31, 98166 Messina, ItalyDepartment of Chemical, Biological, Pharmaceutical and Environmental Sciences, University of Messina, Viale F. Stagno d’Alcontres 31, 98166 Messina, ItalyInterest in co-crystals formation has been constantly growing since their discovery, almost a century ago. Such success is due to the ability to tune the physical-chemical properties of the components in solid state by avoiding a change in their molecular structure. The properties influenced by the co-crystals formation range from an improvement of mechanical features and chemical stability to different solubility. In the scientific research area, the pharmacological field is undoubtedly one of those in which an expansion of the co-crystal knowledge can offer wide benefits. In this work, we described the crystalline structure of hexamethylenetetramine co-crystallized with the isophthalic acid, and we compared it with another co-crystal, showing the same components but different stoichiometry. To give a wider overview on the nature of the interactions behind the observed crystal packing and to rationalize the reasons of its formation, a computational analysis on such structures was carried out.https://www.mdpi.com/1420-3049/26/19/5746hexamethylenetetramineco-crystalsSCXRDDFT analysis |
| spellingShingle | Giovanni Bella Francesco Nicolò Giuseppe Bruno Antonio Santoro Intermolecular Forces Driving Hexamethylenetetramine Co-Crystal Formation, a DFT and XRD Analysis Molecules hexamethylenetetramine co-crystals SCXRD DFT analysis |
| title | Intermolecular Forces Driving Hexamethylenetetramine Co-Crystal Formation, a DFT and XRD Analysis |
| title_full | Intermolecular Forces Driving Hexamethylenetetramine Co-Crystal Formation, a DFT and XRD Analysis |
| title_fullStr | Intermolecular Forces Driving Hexamethylenetetramine Co-Crystal Formation, a DFT and XRD Analysis |
| title_full_unstemmed | Intermolecular Forces Driving Hexamethylenetetramine Co-Crystal Formation, a DFT and XRD Analysis |
| title_short | Intermolecular Forces Driving Hexamethylenetetramine Co-Crystal Formation, a DFT and XRD Analysis |
| title_sort | intermolecular forces driving hexamethylenetetramine co crystal formation a dft and xrd analysis |
| topic | hexamethylenetetramine co-crystals SCXRD DFT analysis |
| url | https://www.mdpi.com/1420-3049/26/19/5746 |
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