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

IF 0.6 4区材料科学 Q4 CRYSTALLOGRAPHY

Crystallography Reports Pub Date : 2024-02-06 DOI:10.1134/s1063774521100540

J. Granifo, D. Toledo, S. Suárez, R. Baggio

{"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}

引用次数: 0

Abstract

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 py_lateral–py_central 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.

Abstract Image

查看原文本刊更多论文

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

摘要--标题化合物由一个 2,2':6',2"-三吡啶核（tyy）和一个结合在吡啶（py）中心环上的悬垂异喹啉基（isq）组成。tpy 核略微偏离平面，其幽侧-中心平面间的夹角范围为 2.24(7)°-7.90(7)°，但 isq 基团与吡啶中心环的旋转幅度很大，与 Htpy⋅⋅Hisq 短接触有关。该结构中没有强烈的非共价相互作用，主要是π⋅⋅π型相互作用，沿着[010]形成柱状阵列，再通过 C-H⋅⋅N 和 C-H⋅⋅π 键连接成三维超分子结构。本文讨论了该化合物与最近发表的一种结构异构体（4'-(异喹啉-4-基)-2,2':6',2''-三联吡啶）的相似之处和不同之处。为了突出晶体学差异的本质，我们分析了成对分子间相互作用能量和 Hirshfeld 表面。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Crystallography Reports 化学-晶体学

CiteScore

1.10

自引率

28.60%

发文量

审稿时长

4-8 weeks

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.

文献相关原料

公司名称	产品信息	采购帮参考价格