Aggregation behavior of C.I.Direct Blue 86 was discussed using analyses of its UV-Vis spectra.The experiment results show that the dye molecules are inclined to aggregate in aqueous solution.Even in a very dilute solu...Aggregation behavior of C.I.Direct Blue 86 was discussed using analyses of its UV-Vis spectra.The experiment results show that the dye molecules are inclined to aggregate in aqueous solution.Even in a very dilute solution of 0.050μmol/L,A618/A659 =1.2398,showing that the dye monomers still coexist with its dimers.The strong aggregation trend may cause dye precipitates at a higher concentration,which is an important factor that should be considered in producing a formula of ink-jet inks containing the dye as a colorant.展开更多
1N-Acetyl-3-（2,4-dichloro-5-fluoro-phenyl）-5-（p-methyl-phenyl）-2-pyrazoline has been synthesized and characterized by elemental analysis, IR, UV-Vis and X-ray single-crystal diffraction. Ab intio calculations have...1N-Acetyl-3-（2,4-dichloro-5-fluoro-phenyl）-5-（p-methyl-phenyl）-2-pyrazoline has been synthesized and characterized by elemental analysis, IR, UV-Vis and X-ray single-crystal diffraction. Ab intio calculations have been carded out for the compound by using both B3LYP and HF methods at the 6-31G^＊ basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. The electronic absorption spectra calculated by B3LYP/6-31G^＊ method are approximate to the experiments and the Natural Bond Orbital （NBO） analyses suggest that the above electronic transitions are mainly assigned to n→π^＊ and π→π^＊ transitions. CIS-HF/6-31G^＊ method is not suitable to predict the electronic spectra for the title compound. The calculation of the second order optical nonlinearity was carded out, giving the value of molecular hyperpolarizability equal to 2.194^＋ 10^-30 esu. On the basis of vibrational analyses, the thermodynamic properties of the compound at different temperature have been calculated, revealing the correlation between C p, m^0, S m^0, H m^0 and temperature.展开更多
A thiocarbamide derivative containing Schiff base groups,1,5-bis[4-（dimethylamino）benzylidene]thiocarbonohydrazide,has been synthesized and characterized by elemental analysis,IR,^1H NMR,UV and X-ray single-crystal ...A thiocarbamide derivative containing Schiff base groups,1,5-bis[4-（dimethylamino）benzylidene]thiocarbonohydrazide,has been synthesized and characterized by elemental analysis,IR,^1H NMR,UV and X-ray single-crystal diffraction.Density function theory（DFT） calculations at the B3LYP/6-31G＊ and PBE0/6-31G＊ levels for optimized geometries and electronic transition spectra have been performed.Comparative studies show that both B3LYP/6-31G＊ and PBE0/6-31G＊ methods can well reproduce the molecular structure,and the latter is more reliable than the former to simulate electronic spectra.NPA calculational results at the B3LYP/6-31G＊ level indicate the title compound to be a potential multidentate ligand to the metallic ions.Based on the vibrational analysis,thermodynamic properties at different temperatures have been obtained.展开更多
基金National Natural Science Foundation of China (No50673062)
文摘Aggregation behavior of C.I.Direct Blue 86 was discussed using analyses of its UV-Vis spectra.The experiment results show that the dye molecules are inclined to aggregate in aqueous solution.Even in a very dilute solution of 0.050μmol/L,A618/A659 =1.2398,showing that the dye monomers still coexist with its dimers.The strong aggregation trend may cause dye precipitates at a higher concentration,which is an important factor that should be considered in producing a formula of ink-jet inks containing the dye as a colorant.
基金supported by the Natural Science Foundation of Shandong Province (No. Z2007B01, Y2007B14)
文摘1N-Acetyl-3-（2,4-dichloro-5-fluoro-phenyl）-5-（p-methyl-phenyl）-2-pyrazoline has been synthesized and characterized by elemental analysis, IR, UV-Vis and X-ray single-crystal diffraction. Ab intio calculations have been carded out for the compound by using both B3LYP and HF methods at the 6-31G^＊ basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. The electronic absorption spectra calculated by B3LYP/6-31G^＊ method are approximate to the experiments and the Natural Bond Orbital （NBO） analyses suggest that the above electronic transitions are mainly assigned to n→π^＊ and π→π^＊ transitions. CIS-HF/6-31G^＊ method is not suitable to predict the electronic spectra for the title compound. The calculation of the second order optical nonlinearity was carded out, giving the value of molecular hyperpolarizability equal to 2.194^＋ 10^-30 esu. On the basis of vibrational analyses, the thermodynamic properties of the compound at different temperature have been calculated, revealing the correlation between C p, m^0, S m^0, H m^0 and temperature.
基金supported by the Natural Science Foundation of Shandong Province (No Y2006B08, Y2007B14)
文摘A thiocarbamide derivative containing Schiff base groups,1,5-bis[4-（dimethylamino）benzylidene]thiocarbonohydrazide,has been synthesized and characterized by elemental analysis,IR,^1H NMR,UV and X-ray single-crystal diffraction.Density function theory（DFT） calculations at the B3LYP/6-31G＊ and PBE0/6-31G＊ levels for optimized geometries and electronic transition spectra have been performed.Comparative studies show that both B3LYP/6-31G＊ and PBE0/6-31G＊ methods can well reproduce the molecular structure,and the latter is more reliable than the former to simulate electronic spectra.NPA calculational results at the B3LYP/6-31G＊ level indicate the title compound to be a potential multidentate ligand to the metallic ions.Based on the vibrational analysis,thermodynamic properties at different temperatures have been obtained.
