The geometrical structures of a series of thioindigo compounds have been optimized by using ab initio HF and DFT-B3LYP method.Subsequently,Time-dependent density functional theory(TD-DFT) and semi-empirical ZINDO appr...The geometrical structures of a series of thioindigo compounds have been optimized by using ab initio HF and DFT-B3LYP method.Subsequently,Time-dependent density functional theory(TD-DFT) and semi-empirical ZINDO approach have been employed to calculated electronic absorption spectrum of thioindigo.The effect of the change of electron-donating group and the extension of chromophore on the electronic spectrum was investigated,and good results were achieved compared with the experimental data.It was shown that,absorption band of chromophore suffers bathochromic shift when electron-donating capability was increased and minor hypsochromic shift when the chromophore was extended.In addition,the frontier molecular orbital composition was analysed by natural population analysis,which indicated that the main absorption spectrum originate from the π→π*electronic transition among the molecular orbitals.展开更多
The UVA spectra and the reaction of 5-(p-Leuphenyl)-10,15,20-triphenylporphyrin[H 2(p-Leu)TPP]adsorbed on AgCl colloid in two different solvent-anhydrous alcohol and glacial acetic acid were studied.The experimental r...The UVA spectra and the reaction of 5-(p-Leuphenyl)-10,15,20-triphenylporphyrin[H 2(p-Leu)TPP]adsorbed on AgCl colloid in two different solvent-anhydrous alcohol and glacial acetic acid were studied.The experimental results show that H 2(p Leu)TPP exists in equilibrum between the diacid form H 2(p Leu)TPP 2+ and the free base H 2(p Leu)TPP.At pH=9 5-11 0 the H 2(p-Leu)TPP is converted into Ag(Ⅱ)(p Leu)TPP on AgCl colloids.展开更多
基金The project was supported by the National Natural Science Foundation of China(20806025,21103047)National 111 Project of China's Higher Education(B08021)~~
文摘The geometrical structures of a series of thioindigo compounds have been optimized by using ab initio HF and DFT-B3LYP method.Subsequently,Time-dependent density functional theory(TD-DFT) and semi-empirical ZINDO approach have been employed to calculated electronic absorption spectrum of thioindigo.The effect of the change of electron-donating group and the extension of chromophore on the electronic spectrum was investigated,and good results were achieved compared with the experimental data.It was shown that,absorption band of chromophore suffers bathochromic shift when electron-donating capability was increased and minor hypsochromic shift when the chromophore was extended.In addition,the frontier molecular orbital composition was analysed by natural population analysis,which indicated that the main absorption spectrum originate from the π→π*electronic transition among the molecular orbitals.
文摘The UVA spectra and the reaction of 5-(p-Leuphenyl)-10,15,20-triphenylporphyrin[H 2(p-Leu)TPP]adsorbed on AgCl colloid in two different solvent-anhydrous alcohol and glacial acetic acid were studied.The experimental results show that H 2(p Leu)TPP exists in equilibrum between the diacid form H 2(p Leu)TPP 2+ and the free base H 2(p Leu)TPP.At pH=9 5-11 0 the H 2(p-Leu)TPP is converted into Ag(Ⅱ)(p Leu)TPP on AgCl colloids.
