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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Form, function and functionality of two dimeric toluene-2,4-diisocyanate polymorphs
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Form, function and functionality of two dimeric toluene-2,4-diisocyanate polymorphs

机译:两种二聚甲苯-2,4-二异氰酸酯多晶型物的形式,功能和功能

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摘要

2,4-Dioxo-1,3-diazetidine-1,3-bis(methyl-m-phenylene) diisocyanate (dimerized toluene-2,4-diisocyanate, TDI) is one of the most widely used aromatic diisocyanates in the polymer industry, and it crystallizes in at least two polymorphic forms (form A and form B) depending on reaction conditions. The crystal structures of the two forms were determined from high-resolution laboratory X-ray powder diffraction data using simulated annealing and Rietveld refinement. In spite of a marked structural similarity between them, significant discrepancies in the physical properties of the two forms prompted analysis of their partitioned energy terms in an effort to better our understanding of the driving force behind such differences in behaviour.
机译:2,4-二氧-1,3-二氮杂环丁烷-1,3-双(甲基-间亚苯基)二异氰酸酯(二聚甲苯-2,4-二异氰酸酯,TDI)是聚合物工业中使用最广泛的芳族二异氰酸酯之一,并根据反应条件以至少两种多晶型物形式结晶(A型和B型)。两种形式的晶体结构是使用模拟退火和Rietveld精炼技术从高分辨率实验室X射线粉末衍射数据确定的。尽管它们之间存在显着的结构相似性,但两种形式的物理性质存在显着差异,促使人们对其分配的能量项进行了分析,以努力使我们更好地理解这种行为差异背后的驱动力。

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