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首页> 外文期刊>Crystal growth & design >Cooperative and Anticooperative Effects in the Cocrystals of Mono- and Diazanaphthalenes with meso-1,2-Diphenyl-1,2-ethanediol
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Cooperative and Anticooperative Effects in the Cocrystals of Mono- and Diazanaphthalenes with meso-1,2-Diphenyl-1,2-ethanediol

机译：单和二氮杂萘与内消旋1,2-二苯基-1,2-乙二醇的共晶体中的合作和反合作作用

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摘要

meso-1,2-Diphenyl-1,2-ethanediol (1) as a hydrogen-bond donor and azanaphthalenes as hydrogen-bond acceptors form cocrystals, mostly in the ratio of 1:2. The X-ray structures provide detailed information on the binding motifs that consist of strong O-H…N hydrogen bonds and C-H…π interactions between C-H bonds of the heterocycles and the phenyl rings of meso-1,2-diphenyl-1,2-ethanediol. These motifs are found whenever a nitrogen atom is in the 2-position of the naphthalene skeleton (isoquinoline (3), quinazoline (2), and phthalazine (4)). Nitrogen atoms in the 1,3- and 2,3-positions, 1,3-diazanaphthalene (quinazoline) (2) and 2,3-diazanaphthalene (naphthyridine) (5), the bonding motif consists of O-H…N hydrogen bridges between the nitrogen atoms in the 1- and 5-positions the O-H groups of 1 leading to infinite strings of alternating naphthyridine and diol molecules. C-H…π interactions are found in this case between C-H groups of the adjacent six-membered "pyridyl" ring and the phenyl group attached to the carbon atom which is not involved in the formation of O-H…N hydrogen bonds as in the other three cases. This motif enables the incorporation of a second naphthyridine molecule without leading to additional hydrogen bonds, but with two C-H…π interactions. Attempts to generate cocrystals between 1 and 1-azanaphthalene (quinoline) as well as a tri-corystal between 1, 5, and naphthalene which should be of interest in this context have failed so far. Further attempts at cocrystallization of diazanaphthalenes with 1 also failed, which demonstrates the fine-tuned balance of cooperative and anticooperative effects for secondary intermolecular interactions.
机译：作为氢键供体的内消旋1,2-二苯基-1,2-乙二醇（1）和作为氢键受体的氮杂萘形成共晶，大多数比例为1：2。 X射线结构提供了有关结合基序的详细信息，该结合基序由强OH-N氢键和杂环的CH键与内消旋-1,2-二苯基-1,2-乙二醇的苯环之间的CH…π相互作用组成。只要氮原子位于萘骨架的2位（异喹啉（3），喹唑啉（2）和邻苯二甲酰胺（4）），就会发现这些基序。 1,3-位和2,3-位的氮原子，1,3-二氮杂萘（喹唑啉）（2）和2,3-二氮杂萘（萘啶）（5），结合基序由OH…N之间的氢桥组成1和5位置的OH基团上的氮原子导致萘啶和二醇分子交替排列成无穷的串。在这种情况下，在其他六种情况下，在相邻的六元“吡啶基”环的CH基团与连接至碳原子的苯基之间发现CH…π相互作用，而该碳原子不参与OH…N氢键的形成。该基序可以引入第二个萘啶分子，而不会导致额外的氢键，但具有两个C-H…π相互作用。迄今为止，在这种情况下应该引起人们兴趣的尝试是生成介于1和1-氮杂萘（喹啉）之间的共晶体以及介于1、5和萘之间的三晶体。重氮萘与1的共结晶的进一步尝试也失败了，这证明了次级分子间相互作用的协同作用和反协同作用的微调平衡。

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