The synthesis reaction of trichlorogermyl crylic acid has been studied systematically by using quantum chemistry methods for the first time.Geometries of reactants,transition states,and products have been optimized,re...The synthesis reaction of trichlorogermyl crylic acid has been studied systematically by using quantum chemistry methods for the first time.Geometries of reactants,transition states,and products have been optimized,respectively at the B3LYP/6-311G（d,p） level.Vibrational frequencies,IR intensities and relative energies for various stationary points have been determined.The reaction pathways are identified by intrinsic reaction coordinate（IRC）calculations.Theoretical analysis provided conclusive evidence that the process is completed through five pathways of addition reaction of double bond,and the transition states are found to be four- membered ring compounds.Solvent effects are taken into account with the PCM model at the same level.This preliminary study shows that the complex formation is favored by the use of polar solvent.展开更多
The present status and development trends of nano-composite coatings were briefly introduced. The nano-SiO2 was dispersed into crylic acid resin by ultrasonic wave and high-energy ball milling, the influence of nano-S...The present status and development trends of nano-composite coatings were briefly introduced. The nano-SiO2 was dispersed into crylic acid resin by ultrasonic wave and high-energy ball milling, the influence of nano-SiO2 on shielding property of coatings was investigated. Relation between particle size distribution of original nano-SiO2 and its dispersal in water and alcohol after treatment were analyzed, respectively. The ultraviolet permeation rate of coatings filled with nano-SiO2 was detected by ultraviolet spectral photometer. And the particle size distribution of coatings was examined by TEM. The results show that particle size distribution is comparative convergence and smaller one order of magnitude after dispersal treatment. The size of most nano-SiO2 in coatings is smaller than 100nm, which indicates that the amount of nano-SiO2 in the resin is 20% （solid content of resin）, the permeation rate of ultraviolet of composite coatings decreases to 20%. The research of its excellent ultraviolet shielding property mechanism indicates minor size and high surface energy of nano-SiO2 can produce different absorption, reflection and scatter actions to different wavelengths.展开更多
基金supported by the Natural Science Foundation of Shandong Province(No.Y2003B03,Y2006B42).
文摘The synthesis reaction of trichlorogermyl crylic acid has been studied systematically by using quantum chemistry methods for the first time.Geometries of reactants,transition states,and products have been optimized,respectively at the B3LYP/6-311G（d,p） level.Vibrational frequencies,IR intensities and relative energies for various stationary points have been determined.The reaction pathways are identified by intrinsic reaction coordinate（IRC）calculations.Theoretical analysis provided conclusive evidence that the process is completed through five pathways of addition reaction of double bond,and the transition states are found to be four- membered ring compounds.Solvent effects are taken into account with the PCM model at the same level.This preliminary study shows that the complex formation is favored by the use of polar solvent.
文摘The present status and development trends of nano-composite coatings were briefly introduced. The nano-SiO2 was dispersed into crylic acid resin by ultrasonic wave and high-energy ball milling, the influence of nano-SiO2 on shielding property of coatings was investigated. Relation between particle size distribution of original nano-SiO2 and its dispersal in water and alcohol after treatment were analyzed, respectively. The ultraviolet permeation rate of coatings filled with nano-SiO2 was detected by ultraviolet spectral photometer. And the particle size distribution of coatings was examined by TEM. The results show that particle size distribution is comparative convergence and smaller one order of magnitude after dispersal treatment. The size of most nano-SiO2 in coatings is smaller than 100nm, which indicates that the amount of nano-SiO2 in the resin is 20% （solid content of resin）, the permeation rate of ultraviolet of composite coatings decreases to 20%. The research of its excellent ultraviolet shielding property mechanism indicates minor size and high surface energy of nano-SiO2 can produce different absorption, reflection and scatter actions to different wavelengths.
