Jyoti Swarup Thakur, Omkar Dash, Kapil S. Ingle, Komal B. Lahoti, Athul Sudheendranath, Nagesh A. Bhale, Amol G. Dikundwar and Susanta K. Nayak*,
{"title":"基于 Py-N-I 相互作用的 1,3,5-三氟-2,4,6-三碘苯和烷氧基氮吡啶衍生物的光致发光卤键配合物：合成、结构和理论见解","authors":"Jyoti Swarup Thakur, Omkar Dash, Kapil S. Ingle, Komal B. Lahoti, Athul Sudheendranath, Nagesh A. Bhale, Amol G. Dikundwar and Susanta K. Nayak*, ","doi":"10.1021/acs.cgd.4c0078110.1021/acs.cgd.4c00781","DOIUrl":null,"url":null,"abstract":"<p >A series of (<i>E</i>)-4-((4-alkoxyphenyl)diazenyl)pyridine (<b>AZ-<i>n</i></b>) derivatives were synthesized with varying alkoxy spacers (<i>n</i> = 8, 9, and 10), and their halogen-bonded complexes were obtained with 1,3,5-trifluoro-2,4,6-triiodobenzene in different stoichiometric ratios, which were further characterized by Fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), single-crystal X-ray diffraction (SC-XRD), and powder X-ray diffraction (P-XRD) techniques. The structural analysis revealed the presence of Py-N···I halogen bond (XB) interactions in the complexes, resulting in a bent-shaped architecture rather than a star-shaped one. Hirshfeld surface analysis revealed the contribution of XB along different intermolecular interactions in the crystal packing. Computational analyses such as noncovalent index (NCI), quantum theory of atoms in molecules (QTAIM), electron localization function (ELF), and natural bond orbital (NBO) were carried out to understand the nature, strength, and electronic characteristics of XBs in these complexes. Further, these XB complexes show excellent photoresponsive behavior upon UV illumination, introducing a new range of supramolecular photoresponsive materials self-assembled by halogen bonding, thereby broadening the scope of potential applications within their respective systems.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9391–9402 9391–9402"},"PeriodicalIF":3.2000,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Photoresponsive Halogen-Bonded Complexes of 1,3,5-Trifluoro-2,4,6-triiodobenzene and Alkoxyazopyridine Derivatives Based on Py-N···I Interactions: Synthesis, Structural, and Theoretical Insights\",\"authors\":\"Jyoti Swarup Thakur, Omkar Dash, Kapil S. Ingle, Komal B. Lahoti, Athul Sudheendranath, Nagesh A. Bhale, Amol G. Dikundwar and Susanta K. Nayak*, \",\"doi\":\"10.1021/acs.cgd.4c0078110.1021/acs.cgd.4c00781\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >A series of (<i>E</i>)-4-((4-alkoxyphenyl)diazenyl)pyridine (<b>AZ-<i>n</i></b>) derivatives were synthesized with varying alkoxy spacers (<i>n</i> = 8, 9, and 10), and their halogen-bonded complexes were obtained with 1,3,5-trifluoro-2,4,6-triiodobenzene in different stoichiometric ratios, which were further characterized by Fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), single-crystal X-ray diffraction (SC-XRD), and powder X-ray diffraction (P-XRD) techniques. The structural analysis revealed the presence of Py-N···I halogen bond (XB) interactions in the complexes, resulting in a bent-shaped architecture rather than a star-shaped one. Hirshfeld surface analysis revealed the contribution of XB along different intermolecular interactions in the crystal packing. Computational analyses such as noncovalent index (NCI), quantum theory of atoms in molecules (QTAIM), electron localization function (ELF), and natural bond orbital (NBO) were carried out to understand the nature, strength, and electronic characteristics of XBs in these complexes. 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Photoresponsive Halogen-Bonded Complexes of 1,3,5-Trifluoro-2,4,6-triiodobenzene and Alkoxyazopyridine Derivatives Based on Py-N···I Interactions: Synthesis, Structural, and Theoretical Insights
A series of (E)-4-((4-alkoxyphenyl)diazenyl)pyridine (AZ-n) derivatives were synthesized with varying alkoxy spacers (n = 8, 9, and 10), and their halogen-bonded complexes were obtained with 1,3,5-trifluoro-2,4,6-triiodobenzene in different stoichiometric ratios, which were further characterized by Fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), single-crystal X-ray diffraction (SC-XRD), and powder X-ray diffraction (P-XRD) techniques. The structural analysis revealed the presence of Py-N···I halogen bond (XB) interactions in the complexes, resulting in a bent-shaped architecture rather than a star-shaped one. Hirshfeld surface analysis revealed the contribution of XB along different intermolecular interactions in the crystal packing. Computational analyses such as noncovalent index (NCI), quantum theory of atoms in molecules (QTAIM), electron localization function (ELF), and natural bond orbital (NBO) were carried out to understand the nature, strength, and electronic characteristics of XBs in these complexes. Further, these XB complexes show excellent photoresponsive behavior upon UV illumination, introducing a new range of supramolecular photoresponsive materials self-assembled by halogen bonding, thereby broadening the scope of potential applications within their respective systems.
期刊介绍：
The aim of Crystal Growth & Design is to stimulate crossfertilization of knowledge among scientists and engineers working in the fields of crystal growth, crystal engineering, and the industrial application of crystalline materials.
Crystal Growth & Design publishes theoretical and experimental studies of the physical, chemical, and biological phenomena and processes related to the design, growth, and application of crystalline materials. Synergistic approaches originating from different disciplines and technologies and integrating the fields of crystal growth, crystal engineering, intermolecular interactions, and industrial application are encouraged.
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