Difurfuryl disulfide has been widely used as a flavor compound or a pharmaceutical substance. Encapsulation can provide protection and enhance the stability of the entrapped ingredients, while formation of inclusion complex is one of the methods for encapsulation. In this paper, difurfuryl disulfide-β-cyclodextrin inclusion complex was prepared with difurfuryl disulfide as guest and β-cyclodextrin (β-CD) as host respectively. The inclusion complex was characterized by optical microscope, Fourier-transform infrared spectroscopy (FTIR) and thermo gravity analysis. The characteristics and kinetics of difurfuryl disulfide release from the inclusion complex were investigated. Geometries of the inclusion complex were optimized and the binding energies were obtained using molecular mechanics (MM) calculations. The results show that most of the difurfuryl disulfide-β-CD inclusion complexes, with parallelogram, trapezoidal and rhombic shapes, are in the size range of 1 to 5 µm. The difurfuryl disulfide loading capacity is about 19.8% and the molar ratio of difurfuryl disulfide to β-CD for the inclusion complex is approximately 1:1. The FTIR band at 3380 cm −1 of β-CD is blue-shifted after formation of difurfuryl disulfide-β-CD inclusion complex, and a new band appears at 1500 cm −1 in the FTIR of the inclusion complex while the band is absent in the FTIR curve β-CD. Difurfuryl disulfide release characteristics from its inclusion complex with the increase of temperature were obtained by thermo gravity analysis. Difurfuryl disulfide release kinetic parameters (reaction order, activation energy, pre-exponential factor) were calculated. The results of MM2 calculations indicates that the minimum binding energy is − 135.2 kJ/mol when Z coordinate of S1 is 3.7 × 10 −10 m. The most stable structure of the inclusion complex was obtained.

中文翻译：

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二糠基二硫化物在β-环糊精中的包封及其包合物中客体的释放特性

二糠基二硫化物已广泛用作风味化合物或药物。包封可以提供保护并增强包封成分的稳定性，而包合物的形成是包封的方法之一。本文以二糠基二硫化物为客体，β-环糊精（β-CD）为主体，分别制备了二糠基二硫化物-β-环糊精包合物。通过光学显微镜、傅里叶变换红外光谱（FTIR）和热重分析对包合物进行了表征。研究了二糠基二硫化物从包合物中释放的特性和动力学。优化了包合物的几何形状，并使用分子力学 (MM) 计算获得了结合能。结果表明，大多数二糠基二硫化物-β-CD 包合物具有平行四边形、梯形和菱形形状，尺寸范围为 1～5 µm。二糠基二硫化物的负载能力约为 19.8%，包合物中二糠基二硫化物与 β-CD 的摩尔比约为 1:1。二糠基二硫化物-β-CD包合物形成后，β-CD 3380 cm -1 的FTIR谱带发生蓝移，包合物的FTIR 1500 cm -1 处出现新谱带，而该谱带不存在在 FTIR 曲线 β-CD 中。通过热重分析得到了二糠基二硫化物随温度升高从其包合物中释放的特性。计算二糠基二硫化物释放动力学参数（反应顺序、活化能、指前因子）。MM2 计算结果表明，当S1 的Z 坐标为3.7 × 10 -10 m 时，最小结合能为- 135.2 kJ/mol。得到最稳定的包合物结构。