{"title":"4'-(异喹啉-5-基)-2,2':6',2''-三联吡啶的晶体学和计算研究及其与结构异构体 4'-(异喹啉-4-基)-2,2':6',2''-三联吡啶的比较","authors":"J. Granifo, D. Toledo, S. Suárez, R. Baggio","doi":"10.1134/s1063774521100540","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract—</h3><p>The title compound consists of a 2,2':6',2\"-terpyridine nucleus (tpy) completed by a pendant isoquinoline group (isq) bound at the central pyridine (py) ring. The tpy nucleus departs slightly from planarity, with py<sub>lateral</sub>–py<sub>central</sub> interplanar angles in the range 2.24(7)°–7.90(7)°, but the isq group is instead rotated significantly from the central pyridine ring associated to a short Htpy⋅⋅⋅Hisq contact. There are no strong noncovalent interactions in the structure, the main ones being of the π⋅⋅⋅π type giving rise to columnar arrays along [010], further linked by C–H⋅⋅⋅N and C–H⋅⋅⋅π bonds into a 3D supramolecular structure. Analogies and differences with a recently published structural isomer (4'-(isoquinolin-4-yl)-2,2':6',2''-terpyridine are discussed. As a way to highlight the nature of the crystallographic differences an analysis of the pairwise intermolecular interactions energies and Hirshfeld surfaces was carry out.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.6000,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Crystallographic and Computational Study of 4'-(Isoquinolin-5-yl)-2,2':6',2''-terpyridine and the Comparison with Its Structural Isomer 4'-(Isoquinolin-4-yl)-2,2':6',2''-terpyridine\",\"authors\":\"J. Granifo, D. Toledo, S. Suárez, R. Baggio\",\"doi\":\"10.1134/s1063774521100540\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<h3 data-test=\\\"abstract-sub-heading\\\">Abstract—</h3><p>The title compound consists of a 2,2':6',2\\\"-terpyridine nucleus (tpy) completed by a pendant isoquinoline group (isq) bound at the central pyridine (py) ring. The tpy nucleus departs slightly from planarity, with py<sub>lateral</sub>–py<sub>central</sub> interplanar angles in the range 2.24(7)°–7.90(7)°, but the isq group is instead rotated significantly from the central pyridine ring associated to a short Htpy⋅⋅⋅Hisq contact. There are no strong noncovalent interactions in the structure, the main ones being of the π⋅⋅⋅π type giving rise to columnar arrays along [010], further linked by C–H⋅⋅⋅N and C–H⋅⋅⋅π bonds into a 3D supramolecular structure. Analogies and differences with a recently published structural isomer (4'-(isoquinolin-4-yl)-2,2':6',2''-terpyridine are discussed. As a way to highlight the nature of the crystallographic differences an analysis of the pairwise intermolecular interactions energies and Hirshfeld surfaces was carry out.</p>\",\"PeriodicalId\":527,\"journal\":{\"name\":\"Crystallography Reports\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.6000,\"publicationDate\":\"2024-02-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Crystallography Reports\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1134/s1063774521100540\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Crystallography Reports","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1134/s1063774521100540","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
Crystallographic and Computational Study of 4'-(Isoquinolin-5-yl)-2,2':6',2''-terpyridine and the Comparison with Its Structural Isomer 4'-(Isoquinolin-4-yl)-2,2':6',2''-terpyridine
Abstract—
The title compound consists of a 2,2':6',2"-terpyridine nucleus (tpy) completed by a pendant isoquinoline group (isq) bound at the central pyridine (py) ring. The tpy nucleus departs slightly from planarity, with pylateral–pycentral interplanar angles in the range 2.24(7)°–7.90(7)°, but the isq group is instead rotated significantly from the central pyridine ring associated to a short Htpy⋅⋅⋅Hisq contact. There are no strong noncovalent interactions in the structure, the main ones being of the π⋅⋅⋅π type giving rise to columnar arrays along [010], further linked by C–H⋅⋅⋅N and C–H⋅⋅⋅π bonds into a 3D supramolecular structure. Analogies and differences with a recently published structural isomer (4'-(isoquinolin-4-yl)-2,2':6',2''-terpyridine are discussed. As a way to highlight the nature of the crystallographic differences an analysis of the pairwise intermolecular interactions energies and Hirshfeld surfaces was carry out.
期刊介绍:
Crystallography Reports is a journal that publishes original articles short communications, and reviews on various aspects of crystallography: diffraction and scattering of X-rays, electrons, and neutrons, determination of crystal structure of inorganic and organic substances, including proteins and other biological substances; UV-VIS and IR spectroscopy; growth, imperfect structure and physical properties of crystals; thin films, liquid crystals, nanomaterials, partially disordered systems, and the methods of studies.