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首页> 外文期刊>Journal of Imaging Science and Technology >Crystal Structures of Blue-Sensitizing Dyes: N-Methyl-2-{(3′-Methyl-1′,3′-Benzothiazol-2′-yl)Methylenyl} Pyridinium Iodide and N-Methyl-2-{(3′-Ethyl-1′,3′-Benzothiazol-2′-yl) Methylenyl} Pyridinium Iodide
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Crystal Structures of Blue-Sensitizing Dyes: N-Methyl-2-{(3′-Methyl-1′,3′-Benzothiazol-2′-yl)Methylenyl} Pyridinium Iodide and N-Methyl-2-{(3′-Ethyl-1′,3′-Benzothiazol-2′-yl) Methylenyl} Pyridinium Iodide

机译：蓝敏染料的晶体结构：N-甲基-2-{（3'-甲基-1'，3'-苯并噻唑-2'-基）亚甲基}吡啶碘化物和N-甲基-2-{（3'-乙基-1'，3'-苯并噻唑-2'-基）亚甲基}吡啶碘化物

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摘要

The single crystal x-ray structures of two asymmetrical cyanine dyes containing pyridine and benzothiazole systems have been determined at room temperature. Their chemical structures have been confirmed, establishing the cis-type arrangement of N atoms with respect to the methine chain, the nearly planar molecular geometry, and the conformation of the ethyl sub-stituent with respect to the benzothiazole plane. Comparison on the molecular level shows that the geometrical parameters of the two dyes are equal, well within experimental error. Distributions of bond lengths indicate extended delocalization of π electrons and rationalize some of the nuclear magnetic resonance chemical shifts found in the benzothiazole system. The replacement of a methyl substituent by an ethyl substituent at the N atom of the benzothiazole ring causes noticeable differences in the crystal packing. Nevertheless, no reasons for significantly different capabilities toward aggregate formation were found, while slip angles indicated J-aggregate formation. The results of the crystal structure determinations are in agreement with the experimental observation of about equal performance of both compounds as blue sensitizers in photographic T-grain emulsions.
机译：含有吡啶和苯并噻唑体系的两种不对称花青染料的单晶X射线结构已在室温下测定。已经确认了它们的化学结构，确定了N原子相对于次甲基链的顺式排列，近乎平面的分子几何形状以及乙基取代基相对于苯并噻唑平面的构象。在分子水平上的比较表明，两种染料的几何参数相等，完全在实验误差范围内。键长的分布表明π电子的扩展离域化，并使在苯并噻唑体系中发现的某些核磁共振化学位移合理化。在苯并噻唑环的N原子上用乙基取代基取代甲基取代基引起晶体堆积的显着差异。然而，没有发现明显的聚集体形成能力差异的原因，而滑移角表明形成了J聚集体。晶体结构测定的结果与在照相T-颗粒乳剂中两种化合物作为蓝色敏化剂的性能大致相等的实验观察结果一致。

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