Structural and theoretical characterization of a new twisted 4'-substituted terpyridine compound: 4'-(isoquinolin-4-yl)-2,2':6',2''-terpyridine

Juan Granifo; Beatriz Arevalo; Ruben Gavino; Sebastian Suarez; Ricardo Baggio

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Structural and theoretical characterization of a new twisted 4'-substituted terpyridine compound: 4'-(isoquinolin-4-yl)-2,2':6',2''-terpyridine

机译：新扭曲的4'-取代的萜嘧啶化合物的结构和理论表征：4' - （异喹啉-4-基）-2,2'：6'，2'' - Terpyridine

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4'-Substituted derivatives of 2,2':6',2''-terpyridine with N-containing hetero-aromatic substituents, such as pyridyl groups, might be able to coordinate metal centres through the extra N-donor atom, in addition to the chelating terpyridine N atoms. The incorporation of these peripheral N-donor sites would also allow for the diversification of the types of noncovalent interactions present, such as hydrogen bonding and π-π stacking. The title compound, C_24H_16N_4, consists of a 2,2':6',2''-terpyridine nucleus (tpy), with a pendant isoquinoline group (isq) bound at the central pyridine (py) ring. The tpy nucleus deviates slightly from planarity, with interplanar angles between the lateral and central py rings in the range 2.24 (7)-7.90 (7)°, while the isq group is rotated significantly [by 46.57 (6)°] out of this planar scheme, associated with a short H_tpy ? ? ? H_isq contact of 2.32 A. There are no strong noncovalent interactions in the structure, the main ones being of the π-π and C—H ? ? ? -π types, giving rise to columnar arrays along [001], further linked by C—H? ? ?N hydrogen bonds into a three-dimensional supramolecular structure. An Atoms In Molecules (AIM) analysis of the noncovalent interactions provided illuminating results, and while confirming the bonding character for all those interactions unquestionable from a geometrical point of view, it also provided answers for some cases where geometric parameters are not informative, in particular, the short H_tpy ? ? ? H_isq contact of 2.32 A to which AIM ascribed an attractive character.

机译：4'-取代的衍生物为2,2'：6'，2'' - 含N含N杂芳芳族取代基，例如吡啶基，可以通过额外的N-供体原子来协调金属中心向螯合三吡啶n原子。结合这些外周N-供体部位也将允许存在存在的非共价相互作用的多样化，例如氢键和π-π堆叠。标题化合物C_24H_16N_4由2,2'：6'，2'' - 三吡啶核（TPY）组成，其中悬浮物异喹啉基（ISQ）在中央吡啶（PY）环上结合。 TPY核略微地从平面偏离，在2.24（7）-7.90（7）°范围内的横向和中央PY环之间的涡斑之间的平面角度，而ISQ组在其上显着旋转[截止值46.57（6）°]平面方案，与短的H_TPY相关联？还还H_ISQ联系2.32 A.结构中没有强烈的非共价相互作用，主要是π-π和C-H？还还-π的类型，沿[001]产生柱状阵列，通过C-H进一步连接？还氢键键入三维超分子结构。分子中的原子（AIM）分析非共价相互作用提供了照明结果，同时确认所有这些相互作用的粘合性特征，在几何观点中毫无疑问，它还为几何参数不是非信息性的情况提供答案，特别是，短的h_tpy？还还H_ISQ联系2.32 A，旨在归因于有吸引力的性格。

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《Acta crystallographica. Section C, Structural chemistry.》 |2016年第12期|共7页
作者
Juan Granifo; Beatriz Arevalo; Ruben Gavino; Sebastian Suarez; Ricardo Baggio;
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Departamento de Ciencias Qufmicas y Recursos Naturales Facultad de Ingenierfa y Ciencias;

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正文语种 eng
中图分类晶体学;
关键词
atoms-in-molecules; AIM; 4'-substi-tuted 2; 2':6'; 2''-terpyridine; attractive H???H interaction; crystal structure; Bader's theory; theoretical characterization.;

机译：原子分子;目的;4'-upounti-tored 2;2'：6';2'' - 噻啶啉;有吸引力的h ??? h互动;晶体结构;獾的理论;理论表征。;

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1. Structural and theoretical characterization of a new twisted 4 '-substituted terpyridine compound: 4 '-(isoquinolin-4-yl)-2,2 ':6 ',2 ''-terpyridine [J] . Granifo Juan, Arevalo Beatriz, Gavino Ruben, Acta crystallographica. Section F, Structural biology communications . 2016,第12期

机译：新扭曲4' - 取代的萜烯化合物的结构和理论表征：4' - （异喹啉-4-基）-2,2'：6'，2'' - 吡啶
2. From model compounds to protein binding: syntheses, characterizations and fluorescence studies of [Ru-II(bipy)(terpy)L](2+) complexes (bipy=2,2 '-bipyridine; terpy=2,2 ': 6,2 ''-terpyridine; L = imidazole, pyrazole and derivatives, cytochrome c) [J] . Yang XJ, Drepper F, Wu B, Dalton transactions: An international journal of inorganic chemistry . 2005,第2期

机译：从模型化合物到蛋白质结合：[Ru-II（bipy）（terpy）L]（2+）配合物（bipy = 2,2'-联吡啶; terpy = 2,2'：6，的合成，表征和荧光研究2''-吡啶; L =咪唑，吡唑及其衍生物，细胞色素c）
3. Hydrothermal Syntheses and Structural Characterizations of Organic-Inorganic Hybrid Materials of the M(II)-Ligand/Vanadium Oxide System (M(II)=Cu(II) and Zn(II); Ligand=2,2'-Bipyridine and 2,2':6',2"-Terpyridine [J] . Pamel J.Hagrman, Jon Zubieta Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2001,第12期

机译：M（II）-配体/钒氧化物体系（M（II）= Cu（II）和Zn（II）;配体= 2,2'-联吡啶和2，的有机-无机杂化材料的水热合成和结构表征2'：6'，2“-三吡啶
4. Metal-Containing Monomers Based on Copper and Zinc Salts of Unsaturated Acids and Pendent 4-phenyl-2,2':6',2"-Terpyridine Ligands:Synthesis, Characterization and Thermal Properties [C] . Baimuratova Rose K., Dzhardimalieva Gulzhian I, Zhinzhilo Vladimir A. International scientific and practical conference «New Polymer Composite Materials» . 2020

机译：基于铜和锌盐的含金属单体，基于不饱和酸和悬浮4-苯基-2,2'：6'，2“ - 吡啶配体：合成，表征和热性能
5. Synthesis and Characterization of [Ru(tpyOH)(bpy)(H2O)][OTf]2 (tpyOH = 4′-Hydroxy-2,2’:6′, 2″- Terpyridine, Bpy = 2,2′-Bipyridine) for Water Oxidation Catalysis [D] . Isaacs, Diane Pearl. 2019

机译：[Ru（TPYOH）（BPY）（H2O）] [otf] 2（TPYOH = 4'-羟基-2,2'：6'，2“ - Terpyridine，BPy = 2,2'- Bi吡啶）的合成与表征用于水氧化催化
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机译：阳离子多聚体[[（（2,2'：6'，2''-特吡啶-κ3N，N'，N''）锌（II）]-μ-2,2'-氧二苯并-κ2O：O′]
7. Synthesis and structural characterization of a binuclear iridium complex with bridging, bidentate N-heterocyclic carbene coordination of 2,2′:6′,2″-terpyridine [O] . Paneque, Margarita, López Poveda, Manuel, Vattier, Florencia, 2009

机译：具有2,2'：6'，2''-三联吡啶双桥双齿N-杂环卡宾配位的双核铱配合物的合成与结构表征

Structural and theoretical characterization of a new twisted 4'-substituted terpyridine compound: 4'-(isoquinolin-4-yl)-2,2':6',2''-terpyridine

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