摘要
In this study,twenty disazo reactive red dyes with J acid as coupling components were selected,and their ground state geometry were studied with BLYP functional and TZVP basis set. The UV-vis absorption spectra were calculated by time-dependent density functional theory（TDDFT） employing B3 LYP and PBE0 hybrid functionals and TZVP basis set,and the absolute mean errors are 0.094 e V and 0.133 e V for B3 LYP and PBE0,respectively. From the comparison of the calculated λ_（max） of the three conformations of disazo reactive red dye,cis-,trans-,and azo,with that of experimental one,we find out that conformation plays an important role on UV-Vis absorption. Dyes 6 and 8 exist in azo conformation rather than in cis-conformation. ＂Hole-electron＂ distribution analysis reveals that although these λ_（max） arises from different electron transitions,these electron excitations have the same character of local excitation（LE）.
In this study,twenty disazo reactive red dyes with J acid as coupling components were selected,and their ground state geometry were studied with BLYP functional and TZVP basis set. The UV-vis absorption spectra were calculated by time-dependent density functional theory（TDDFT） employing B3 LYP and PBE0 hybrid functionals and TZVP basis set,and the absolute mean errors are 0.094 e V and 0.133 e V for B3 LYP and PBE0,respectively. From the comparison of the calculated λ_（max） of the three conformations of disazo reactive red dye,cis-,trans-,and azo,with that of experimental one,we find out that conformation plays an important role on UV-Vis absorption. Dyes 6 and 8 exist in azo conformation rather than in cis-conformation. ＂Hole-electron＂ distribution analysis reveals that although these λ_（max） arises from different electron transitions,these electron excitations have the same character of local excitation（LE）.
基金
Supported by the Natural Science Foundation of Hubei Province(2010CDA089)
the Foundation of Hubei Provincial Education Department(D20131605)
the Discipline Innovation Team Project of Wuhan Textile University(201401020)
