Hydrogen bonding in two benzene‐1,2‐diaminium pyridine‐2‐carboxylate salts and a cocrystal of benzene‐1,2‐diamine and benzoic acid

Powers Kyle A.; Geiger David K.

首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Hydrogen bonding in two benzene‐1,2‐diaminium pyridine‐2‐carboxylate salts and a cocrystal of benzene‐1,2‐diamine and benzoic acid

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Hydrogen bonding in two benzene‐1,2‐diaminium pyridine‐2‐carboxylate salts and a cocrystal of benzene‐1,2‐diamine and benzoic acid

机译：在两个苯-1,2-二氨基鎓-2-羧酸盐和苯-1,2-二胺和苯甲酸的氢键合中的氢键

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The isostructural salts benzene‐1,2‐diaminium bis(pyridine‐2‐carboxylate), 0.5C 6 H 10 N 2 2+ ·C 6 H 4 NO 2 ? , (1), and 4,5‐dimethylbenzene‐1,2‐diaminium bis(pyridine‐2‐carboxylate), 0.5C 8 H 14 N 2 2+ ·C 6 H 4 NO 2 ? , (2), and the 1:2 benzene‐1,2‐diamine–benzoic acid cocrystal, 0.5C 6 H 8 N 2 ·C 7 H 6 O 2 , (3), are reported. All of the compounds exhibit extensive N—H…O hydrogen bonding that results in interconnected rings. O—H…N hydrogen bonding is observed in (3). Additional π–π and C—H…π interactions are found in each compound. Hirshfeld and fingerprint plot analyses reveal the primary intermolecular interactions and density functional theory was used to calculate their strengths. Salt formation by (1) and (2), and cocrystallization by (3) are rationalized by examining p K a differences. The R 2 2 (9) hydrogen‐bonding motif is common to each of these structures.

机译：苯苯-1,2-二氨基鎓（吡啶-2-羧酸盐），0.5℃6 H 10 N 2+·C 6 H 4 NO 2？（1）和4,5-二甲基苯-1,2-二氨基鎓双（吡啶-2-羧酸盐），0.5℃8 H 14 N 2 2+·C 6 H 4 NO 2？报道，（2）和1：2苯-1,2-二胺 - 苯甲酸聚碳酸，0.5℃6 H 8 N 2·C 7 H 6 O 2，（3）。所有化合物都具有很大的N-H ... O氢键，导致互连环。在（3）中观察到O-H ... N氢键。在每个化合物中发现另外的π-π和C-H ...π相互作用。 HIRSHFELD和指纹绘图分析显示初级分子间相互作用，密度泛函理论用于计算它们的优势。通过（1）和（2）的盐形成，并通过检查p k差异来合理合理合理。 R 2 2（9）氢键键合图案对于这些结构中的每一个是共同的。

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《Acta crystallographica. Section C, Structural chemistry.》 |2019年第3期|共6页
作者
Powers Kyle A.; Geiger David K.;
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Department of Chemistry SUNY-College at Geneseo Geneseo NY 14454 USA;

Department of Chemistry SUNY-College at Geneseo Geneseo NY 14454 USA;

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正文语种 eng
中图分类晶体学;
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density functional theory; DFT; Hirshfeld plots; crystal structure; interaction energy; hydrogen bonds; diamine;

机译：密度函数理论;DFT;HIRSHFELD图;晶体结构;相互作用;氢键;二胺;

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1. Hydrogen bonding in two benzene‐1,2‐diaminium pyridine‐2‐carboxylate salts and a cocrystal of benzene‐1,2‐diamine and benzoic acid [J] . Powers Kyle A., Geiger David K. Acta crystallographica. Section C, Structural chemistry. . 2019,第3期

机译：在两个苯-1,2-二氨基鎓-2-羧酸盐和苯-1,2-二胺和苯甲酸的氢键合中的氢键
2. Different acid base behaviour of a pyrazole and an isoxazole with organic acids: crystal and molecular structures of the salt 3-(4-fluorophenyI)-1H-pyrazolium 2,4,6-trinitrophenolate and of the cocrystal 4-amino-N-(3,4-dimethy1-1,2-oxazol-5-y1)benzene-sulfonamide-3,5-dinitrobenzoic acid (1/1) [J] . Girisha Marisiddaiah, Yathirajan Hemmige S., Jasinski Jerry P., Acta crystallographica. Section F, Structural biology communications . 2016,第8期

机译：吡唑和异恶唑与有机酸的不同酸碱行为：盐的晶体和分子结构3-（4-氟苯酚蛋白）-1H-吡唑鎓2,4,6-三硝基苯甲酸盐和Cocrystal 4-氨基-N-（ 3,4-二甲基1-1,2-恶唑-5-Y1）苯 - 磺酰胺-3,5-二硝基苯甲酸（1/1）
3. Different acid-base behaviour of a pyrazole and an isoxazole with organic acids: crystal and molecular structures of the salt 3-(4-fluorophenyl)-1H-pyra-zolium 2,4,6-trinitrophenolate and of the cocrystal 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene- sulfonamide-3,5-dinitrobenzoic acid (1/1) [J] . Marisiddaiah Girisha, Hemmige S. Yathirajan, Jerry P. Jasinski, Acta crystallographica. Section C, Structural chemistry. . 2016,第8期

机译：吡唑和异恶唑与有机酸的不同酸碱行为：盐3-（4-氟苯基）-1H-吡喃 - 沥青的晶体和分子结构2,4,6-三硝基苯甲酸盐和Cocrystal 4-氨基 - N-（3,4-二甲基-1,2-恶唑-5-基）苯 - 磺酰胺-3,5-二硝基苯甲酸（1/1）
4. Single and competitive adsorption of 1,2-dihydroxy-benzene and maleic acid on activated carbon [C] . C. Zaror, G. Soto, V. Carrasco Environmental engineering and management . 1998

机译：1,2-二羟基苯和马来酸在活性炭上的单一竞争吸附
5. Palladium-Catalyzed Direct Functionalization of Aromatic Carbon-Hydrogen Bonds: Development of Methods for Direct Amination and Mechanistic Studies of Direct Arylation of Benzene and Pyridine N-Oxide. [D] . Tan, Yichen. 2013

机译：钯催化芳香碳氢键的直接官能化：苯胺和吡啶N-氧化物的直接胺化方法的发展和直接胺化的机理研究。
6. Tetraaquatetrakis{μ3-3,3′-[(E,E)-ethane-1,2-diylbis(nitrilomethylidyne)]benzene-1,2-diolato}octazinc(II) N,N-dimethylformamide hexasolvate [O] . Qin-Juan Xu, Li-Rong Lin, Di Sun, 2016

机译：四水四{{3-3,3'-[（E，E）-乙烷-1,2-二基双（亚硝基甲基二炔）]苯-1,2-二醇基}八（II）N，N-二甲基酰胺六溶剂化物
7. (E)-N-{[6-Chloro-4-(4-chlorophenyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl]methylene}benzene-1,2-diamine: a three-dimensional framework structure built from only two hydrogen bonds [O] . Díaz, Yurina, Quiroga, Jairo, Cobo, Justo, 2010

机译：（E）-N-{[6-氯-4-（4-氯苯基）-3-甲基-1-苯基-1H-吡唑并[3,4-b]吡啶-5-基]亚甲基}苯-1， 2-二胺：仅由两个氢键构成的三维骨架结构
8. Health Advisories for 25 Organics (Including Acrylamide, Benzene, Carbon Tetrachloride, Chlorobenzene, Dichlorobenzene(s), 1,2-Dichloroethane, 1,1-Dichloroethylene, Cis-1,2-Dichloroethylene, Trans-1,2-Dichloroethylene, Dichloromethane, P-Dioxane, Dioxin, Epichlorohydrin, Ethylbeneze, Ethylene Glycol, Hexachlorobenezene, Hexane, Methyl Ethyl Ketone, Styrene, Tetrachloroethylene, Toluene, 1,1,1-Trichloroethane, Trichloroethylene, Vinyl Chloride, Xylenes) (RE-ANNOUNCEMENT of PB87-206306 - see notes field for explanation) [R] . 1987

机译：25种有机物的健康咨询（包括丙烯酰胺，苯，四氯化碳，氯苯，二氯苯，1,2-二氯乙烷，1,1-二氯乙烯，顺-1,2-二氯乙烯，反式-1,2-二氯乙烯，二氯甲烷），对二恶烷，二恶英，环氧氯丙烷，乙基苯乙烯，乙二醇，六氯苯，己烷，甲基乙基酮，苯乙烯，四氯乙烯，甲苯，1,1,1-三氯乙烷，三氯乙烯，氯乙烯，二甲苯）（pB87-的重新公告） 206306 - 请参阅备注字段以获取解释）

Hydrogen bonding in two benzene‐1,2‐diaminium pyridine‐2‐carboxylate salts and a cocrystal of benzene‐1,2‐diamine and benzoic acid

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