文献类型：期刊文献

英文题名：Synthesis of phthalimide disperse dyes and study on the interaction energy

作者：Zhan, Yizhen[1];Zhao, Xue[2];Wang, Wei[1]

机构：[1]Donghua Univ, Coll Chem Bio Engn, Shanghai 201620, Peoples R China;[2]Shaoxing Univ, Coll Text & Garment, Shaoxing 312000, Peoples R China

年份：2017

卷号：146

起止页码：240

外文期刊名：DYES AND PIGMENTS

收录：SCI-EXPANDED(收录号：WOS:000410010100030)、、EI(收录号：20172903945854)、Scopus(收录号：2-s2.0-85023189145)、WOS

语种：英文

外文关键词：Phthalimide; Interaction energy; Density functional theory; Structural optimization; Planarity

外文摘要：Three azo dyes had been synthesized using N-ethyl substituted, dibromo:substituted and dicyano-substituted phthalimides as diazo components. All of the synthesited intermediates and dyes have been characterized by MS, H-1 NMR, IR and elemental analyses. The dyeing behavior and fastness properties of these dyes have been investigated. Modeling the interaction energy of benzene-benzene, phthalimide-benzene and phthalimide-phthalimide rings, molecule optimization and the interaction energy researching have been done with density functional theory omega B97XD, 6-311G++(d,p) basis set. The results showed that: phthalimide molecule has better coplanarity. Molecule energy of benzene benzene, phthalimide-benzene and phthalimide-phthalimide rings decreased first and then increased with the increase of the distance between the rings, the lowest energy happened when the distance was about 3.5 angstrom. Electrostatic force affected the interaction energy most. Substituent groups mainly altered the dispersion force and reduced the energy of the system. The optimization interaction energy of phthalimide-phthalimide, phthalimide-benzene and benzene-benzene was -47.78 kJ/mol, -34.66 kJ/ mol and -17.59 kJ/mol. Substituted dibromo group reduced the dipole interaction of the dye. (C) 2017 Elsevier Ltd. All rights reserved.