π-π作用能在分散染料染色中的作用  

Effect of π-π interaction energy on dyeing behaviors of disperse dyes

作　　者：谢玲芝 赵雪[1,2] 展义臻 XIE Ling-zhi;ZHAO Xue;ZHAN Yi-zhen(College of Textile and Garment, Shaoxing University, Shaoxing 312000, China;Clean Dyeing and Finishing Tech, nology Research Laboratory of Zhejiang Province, Shaoxing 312000, China;Hangzhou Xinsheng Printing and Dyeing Co., Ltd., Hangzhou 311221, China)

机构地区：[1]绍兴文理学院纺织服装学院,浙江绍兴312000 [2]浙江省清洁染整技术研究重点实验室,浙江绍兴312000 [3]杭州新生印染有限公司,浙江杭州312000

出　　处：《印染》2018年第10期14-20,共7页China Dyeing and Finishing

基　　金：绍兴市科技计划工艺技术应用研究项目(2014B70013)

摘　　要：结合试验和密度泛函计算结果,研究了C.I.分散红356和C.I.分散蓝354与偶氮分散染料高温三原色(C.I.分散红167、C.I.分散橙30、C.I.分散蓝79)的染色性能、π-π作用能和色牢度。结果表明:相对于偶氮分散染料80℃始染温度和优异的移染性,C.I.分散红356和C.I.分散蓝354始染温度分别为110℃和120℃,移染性差,而热迁移牢度较好,尤其是耐升华牢度可达到4级。比较染料分子体积与分子质量,表明范德华力不是主要的影响因素。ωB97XD/6-311G++(d,p)计算结果发现,C.I.分散蓝354和C.I.分散红356分子中的苯并噻吩酮和苯并二呋喃酮结构具有较好的共面性,优化后苯并噻吩酮-苯并噻吩酮、苯并噻吩酮-苯、苯并二呋喃酮-苯并二呋喃酮、苯并二呋喃酮-苯的作用能均大于苯-苯的作用能,计算结果与试验结果符合。在优化构型下较小的空间位阻影响、二聚体之间较大的色散力和合适的静电力,都可以提高二聚体π-π作用能。The dyeing properties, π-π interaction energy and color fastness of C.I. Disperse Red 356, C.I. Disperse Blue 354 and azo Disperse Dyes （C.I. Disperse Red 167, C.I. Disperse Orange 30 and C.I. Dis- perse Blue 79） are studied by the results of experiment and density functional calculation. The results show that, unlike azo disperse dyes of lower initial dyeing temperature of 80 ℃ and good level of migra- tion, the initial dyeing temperatures of C.I. Disperse Red 356 and C.I. Disperse Blue 354 are 110 ℃ and 120 ℃, respectively, with poor migration and good color fastness to sublimation which can reach Grade 4. The volume and mass of the dye molecules indicate that Van Edward force is not the main influence factor. ωB97XD/6-311G＋＋（d, p） calculation results show that the structures of benzothienone and benzo- difuranone in CJ. Disperse Blue 354 and C.I. Disperse Red 356 have good planarity. The optimized benzo- thienone- benzothienone, benzothienone- benzene, benzodifuranone- benzodifuranone, benzodifuranone- benzene dimers interaction energy is much larger than that of benzene-benzene. The calculation re- sults agree with the experimental results. In the optimized configuration, low steric hindrance, great dispersion forces and proper electrostatic potential between the dimers can improve the π-π interaction energy.

关 键 词：分散染料 染色 π-π作用能 密度泛函 升温曲线 移染度 涤纶 

分 类 号：TS193.638[轻工技术与工程—纺织化学与染整工程]