两种二聚甲苯-2,4-二异氰酸酯多态物的形态、功能和功能。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-04-01 Epub Date: 2012-03-20 DOI:10.1107/S0108768112008592

Liana Vella-Zarb, Robert E Dinnebier

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引用次数: 4

摘要

2,4-二氧基-1,3-二氮杂丁-1,3-双(甲基-间苯)二异氰酸酯(二聚甲苯-2,4-二异氰酸酯，TDI)是聚合物工业中应用最广泛的芳香族二异氰酸酯之一，根据反应条件，它至少以两种多晶形式结晶(形式A和形式B)。通过模拟退火和Rietveld细化，从高分辨率实验室x射线粉末衍射数据确定了两种形式的晶体结构。尽管它们在结构上有明显的相似之处，但这两种形式在物理性质上的显著差异促使我们对它们划分的能量项进行分析，以更好地理解这种行为差异背后的驱动力。

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Form, function and functionality of two dimeric toluene-2,4-diisocyanate polymorphs.

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.

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来源期刊

Acta Crystallographica Section B-structural Science 化学-晶体学

自引率

5.30%

发文量

审稿时长

6-12 weeks

期刊介绍： Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.