【摘要】 采用天然染料木犀草素对羊毛进行染色,通过其热力学研究和超分子结构模拟,初步探讨了染料与纤维间的相互作用,阐明了天然染料上染羊毛色牢度较低的内在原因。热力学研究结果表明,木犀草素上染羊毛属于能斯特型吸附,与分散染料染色类似。通过分子模拟计算研究木犀草素与甘氨酸的复合结构,可以得到8种稳定的复合物,其Laplacian值均大于0,是典型的氢键相互作用;8种复合物的相互作用能范围为-61.85~-11.71 k J/mol,其中以三氢键相互作用的复合物最为稳定。热力学及超分子模拟的研究均表明,木犀草素上染羊毛主要依靠氢键的相互作用,氢键弱相互作用力的性质决定了木犀草素上染羊毛时的染色牢度较低。更多还原

【Abstract】 Natural dyestuff of luteolin was used to dye wool fabric in this paper,and the interaction between dyestuff and fiber was preliminarily discussed through thermodynamic study and supramolecular structure simulation to explain the inherent reasons why the color fastness was low when natural dyestuff was applied to dyeing wool fabric. The results of dyeing thermodynamics showed that the adsorption model of luteolin on wool fabric was accordance with Nernst model and it was similar to the disperse dyestuff.With molecular simulation,luteolin and glycin composed 8 stable complexes whose Laplacian values all were greater than 0,which suggested typical hydrogen bonds existing. The interaction energy of 8complexes ranged from- 61. 85 to- 11. 71 k J / mol and the complex with three hydrogen bonds was proved the most stable. Both studies on thermodynamics and supramolecular simulation indicated that the interaction of luteolin on wool fabric depended mainly on the weak hydrogen bonds,which decided the low color fastness between them.更多还原