作　　者： ; ; ;

机构地区： 大连理工大学化工学院石油化工学院精细化工国家重点实验室

出　　处： 《染料与染色》 2004年第6期351-353,347,共4页

摘　　要： 染色实验中发现分子量相近的一只吡唑啉酮型通用染料和两支萘系通用染料对涤纶纤维的染色性能却差别很大为了能从染料分子结构的微观角度解释这一现象，采用量子化学从头算法在HF／3-21G水平上对这三只通用染料的分子结构进行了优化，得到染料分子的最稳定构型；再通过Hyperchem程序计算出染料分子的空间体积结果表明，三只染料对涤纶纤维染色性能的差异不是由染料分子本身体积差异所致，而是由染料分子亲水性差异所致。 One pyrazolone-based universal dye and two naphthalene-based universal dyes show great difference in dyeing properties on PET fabric although their formula weights are very similar to one another. In order to clarify the experimental results from the microstructure viewpoint, ab initio method at the level of HF/3-21G was conducted to optimize the structures of the dyes, followed by the calculations of molecular volume with Hyperchem program. The results suggest that the difference of dyeing properties on PET fabric can not be attributed to the influence of the molecular volume of dyes, probably owing to the difference of hydrophobic nature of dyes. To reduce the liquor ratio may improve the dyeing properties of naphthalene-based dyes on PET fabric.

关 键 词： 染料分子计算 涤纶染色 通用染料

领　　域： [化学工程]