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Theoretical study of the interaction energy of benzodifuranone dye molecule rings
Author(s) -
Zhan YiZhen,
Zhao Xue,
Wang Wei
Publication year - 2017
Publication title -
coloration technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.297
H-Index - 49
eISSN - 1478-4408
pISSN - 1472-3581
DOI - 10.1111/cote.12251
Subject(s) - benzene , coplanarity , interaction energy , molecule , dispersion (optics) , dimer , london dispersion force , dyeing , basis set , chemistry , computational chemistry , chemical physics , density functional theory , materials science , photochemistry , van der waals force , organic chemistry , optics , physics , mathematics , geometry
The aim of this paper was to reveal the relationship between the interaction energy of benzodifuranone dyes and dyeing performance indices such as dyeing temperature and colour fastness. Dimer models of benzene–benzene, benzodifuranone–benzene, and benzodifuranone–benzodifuranone configuration were set up, and geometry optimisation and interaction energy were calculated using a density functional theory ωB97 XD , 6‐311G++ (d, p) basis set. The calculation results showed that the benzodifuranone molecule had better coplanarity. The molecular interaction energy of benzene–benzene, benzodifuranone–benzene, and benzodifuranone–benzodifuranone rings decreased at first, and then increased with growth in the distance between the rings, the lowest energy occurring at a distance of about 3.25–3.75 Å. The dispersion force affected the interaction energy of benzodifuranone–benzene rings most, while both dispersion force and electrostatic force influenced the interaction energy of benzodifuranone–benzodifuranone rings. These calculation and experimental results revealed that a greater energy was needed to destroy the dye–fibre and dye–dye interaction energy of benzodifuranone‐based disperse dyes.