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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Spectral and Crystallographic coincidence in a mixed crystal of two components and a crystal of their hybrid component in pyrrolopyrrole pigments
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Spectral and Crystallographic coincidence in a mixed crystal of two components and a crystal of their hybrid component in pyrrolopyrrole pigments

机译：吡咯并吡咯颜料中两种组分的混合晶体及其杂化组分的晶体的光谱和晶体学重合

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摘要

Diketopyrrolopyrroles are typicalhydrogen-bonded pigments of red color on the basis of the skeleton of 1,4-diketo-3,6-diphenylpyrrolo[3,4-c]pyrrole (DPP).Our previous investigation revealed that the 1:1 mixed crystal (MX-DPP)composed of DPP and its tert-butylphenyl derivative (BTB-DPP)gives practicallythe same electronic spectra as well as X-ray diffractin diagramas as those of the hydrid dcompound (MTP-DPP)of DPP and BTB-DPP.To elucidate the above coincidence,electronic structue has been studied in the present investigation in evaporated films and single crystals of MX-DPP and MTB-DPP with major focus on the crystal structure and intermoledular interfactins.According to the structure analysis,the space groups of both crystals are the same (P1) and the crystallographic parameters are also quite similar.In both crystals,the same molecular environment (in other words,"local similarity")prevails throughout the crystal as characterized by two pairs of "tert-butyl group and phenyl ring".These facts lead us to conclude that the local similarity is the determinant for the coincidence of the crystallographic and electronic structures.
机译：基于1,4-二酮-3,6-二苯基吡咯并[3,4-c]吡咯（DPP）的骨架，二酮吡咯并吡咯是典型的红色氢键颜料。我们先前的研究表明，1：1混合晶体由DPP及其叔丁基苯基衍生物（BTB-DPP）组成的（MX-DPP）具有与DPP和BTB-DPP的氢化物化合物（MTP-DPP）相同的电子光谱和X射线衍射图。为了阐明上述巧合，在本研究中对MX-DPP和MTB-DPP的蒸发薄膜和单晶进行了电子结构研究，重点研究了晶体结构和分子间相互作用素。两个晶体都相同（P1），晶体学参数也非常相似。在两个晶体中，整个晶体普遍具有相同的分子环境（换句话说，“局部相似性”），其特征是两对“叔丁基”和苯环”。事实使我们得出结论，局部相似性是晶体学和电子结构重合的决定因素。

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