印染助剂2017，Vol.34Issue(2)：21-27,7.
取代基对邻苯二甲酰亚胺分散染料结构性能的影响
Influence of substituent on the structural performance of phthalimide disperse dyes
摘要
Abstract
Six kinds of phthalimide disperse dyes were selected, the structure was optimized with densi⁃ty functional theory B3LYP/6- 311G(d,p), HOMO and LUMO molecular orbital energy and electron density were calculated with B3LYP/6- 311++G(d,p), interaction energy of rings was studied with ωB97XD/6- 311G(d,p). The results showed that phthalimide structure and the whole dye had better coplanarity, and the dicarboximide group and its substituted alkyl group were not in the same conjugate system as the whole dye. Alkyl and —CN substitution had little effect on the coplanarity and conjugation of dyes, while —Br substitution destroyed the conjugated system which resulted in a dihedral angle of 50.84° . Alkyl substitution had little effect on dye shade,—Br substitution caused significant hypsochromic effect and—CN substitution caused significant batho⁃chromic effect. The positive charges of 10C and 12C enhanced after substitution of alkyl groups, —Br and —CN. Interaction energy of phthalimide ring was long- range effect, substituted groups except —CN reduced the energy of the system.关键词
取代基/邻苯二甲酰亚胺/分散染料/密度泛函理论Key words
substituent/phthalimide/disperse dyes/density functional theory分类
化学化工引用本文复制引用
展义臻,赵雪,王炜..取代基对邻苯二甲酰亚胺分散染料结构性能的影响[J].印染助剂,2017,34(2):21-27,7.基金项目
绍兴文理学院科研启动经费项目 （）
