To gain insight into the attachment of =Si^＋ （SC） ion （regarded as guest） to the lowest generation, NH2-terminated poly（amidoamine） （PAMAM） dendrimers （regarded as host） in the liquid phase, density functio...To gain insight into the attachment of =Si^＋ （SC） ion （regarded as guest） to the lowest generation, NH2-terminated poly（amidoamine） （PAMAM） dendrimers （regarded as host） in the liquid phase, density functional theory is used to investigate the structures and energetics of the host-guest complex. The effect of solvent on the structures and energetics is also investigated. Various initial configurations of the ion bound to PAMAM are tested, and two stable conformers are found, i.e, types A （=Si^＋ is bound to the amine site） and C （=Si^＋ is bound to the amide site）. Types A and C are the most stable due to the chemical bond formations of Si-N° （amine nitrogen atoms） and Si-O, respectively. The IR spectra for the lowest energy conformers are thoroughly analyzed and compared with the available experimental data.展开更多
The surface organic modification of TiO2 particles with titanate coupling reagent,which was pre-coated with double layers of SiO2 and Al2O3,was studied.Experiments showed that the modified particles exhibited hydropho...The surface organic modification of TiO2 particles with titanate coupling reagent,which was pre-coated with double layers of SiO2 and Al2O3,was studied.Experiments showed that the modified particles exhibited hydrophobic characteristics.The modification state of the particle surface was characterized by IR spectroscopic measurement,pyrolytic gas chromatography,thermogravimetric analysis and X-ray photoelectron spectra.The titanate coupling reagent binding with the hydroxyl on the particle surface was analyzed.The surface characteristics of pre-modification and post-modification particles were compared.展开更多
文摘To gain insight into the attachment of =Si^＋ （SC） ion （regarded as guest） to the lowest generation, NH2-terminated poly（amidoamine） （PAMAM） dendrimers （regarded as host） in the liquid phase, density functional theory is used to investigate the structures and energetics of the host-guest complex. The effect of solvent on the structures and energetics is also investigated. Various initial configurations of the ion bound to PAMAM are tested, and two stable conformers are found, i.e, types A （=Si^＋ is bound to the amine site） and C （=Si^＋ is bound to the amide site）. Types A and C are the most stable due to the chemical bond formations of Si-N° （amine nitrogen atoms） and Si-O, respectively. The IR spectra for the lowest energy conformers are thoroughly analyzed and compared with the available experimental data.
文摘The surface organic modification of TiO2 particles with titanate coupling reagent,which was pre-coated with double layers of SiO2 and Al2O3,was studied.Experiments showed that the modified particles exhibited hydrophobic characteristics.The modification state of the particle surface was characterized by IR spectroscopic measurement,pyrolytic gas chromatography,thermogravimetric analysis and X-ray photoelectron spectra.The titanate coupling reagent binding with the hydroxyl on the particle surface was analyzed.The surface characteristics of pre-modification and post-modification particles were compared.
