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Structural landscape of benzoic acid: using experimental crystal structures of fluorobenzoic acids as a probe

机译:苯甲酸的结构图:使用氟苯甲酸的实验晶体结构作为探针

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摘要

Experimental crystal structures of mono and polyfluorinated benzoic acids correspond to high energy computed crystal structures of benzoic acid itself, thereby permitting access to its structural landscape. The crystal landscape is a profile of the structural and energetic changes that take place during the late stages of crystallization of an organic compound.1 The landscape generally includes poly-morphs of the compound so that an energy profiling of the crystallization event is possible.2 In some instances, the landscape may be extended to crystal structures of pseudopolymorphs, co-crystals and other chemical entities that are related to the compound in question.
机译:单和多氟苯甲酸的实验晶体结构与苯甲酸本身的高能计算晶体结构相对应,从而可以进入其结构态势。晶体景观是有机化合物结晶后期阶段发生的结构和能量变化的轮廓。1该景观通常包含该化合物的多晶型物,因此可以对结晶事件进行能量分析。2在某些情况下,地貌可扩展到假多晶型物,共晶体和与所讨论化合物有关的其他化学实体的晶体结构。

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  • 来源
    《Chemical Communications》 |2012年第72期|p.9020-9022|共3页
  • 作者单位

    Solid State and Structural Chemistry Unit, Indian Institute of Science,Bangalore 560 012, India;

    Solid State and Structural Chemistry Unit, Indian Institute of Science,Bangalore 560 012, India;

    Solid State and Structural Chemistry Unit, Indian Institute of Science,Bangalore 560 012, India;

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  • 入库时间 2022-08-17 13:20:58

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