Advances in computational chemistry have greatly increased its effectiveness and attractiveness as an emerging adjunct to experimental chemistry but also as an independent research field. This work studied some basic ...Advances in computational chemistry have greatly increased its effectiveness and attractiveness as an emerging adjunct to experimental chemistry but also as an independent research field. This work studied some basic bonding Parameters, geometry, Uv-Visible spectra, HOMO-LUMO and harmonic vibrational frequencies of Quinoline were investigated by using density functional theory (DFT/6-31+ (d, p)) methods. The calculated wave numbers (B3LYP) agree properly with the determined wave numbers. The results obtained are then as compared with experimental statistics in which available. The structural parameters;thermochemistry, rotational constants, IR spectra and frequencies, bond distances, angles and dipole moment were obtained from the optimized stable geometries of the compound. The computed optimized geometric bond lengths and bond angles show good agreement with experimental data of the title compound. The calculated HOMO and LUMO energies indicate that charge transfer occurs within the molecule.展开更多
2-Phenylethylamine(2-PEA)is one of the main ingredients for stimulants.Therefore,it is necessary to limit its use and illegal trade by conveniently detecting 2-PEA vapour.Here,a QCM based 2-PEA gas sensor was construc...2-Phenylethylamine(2-PEA)is one of the main ingredients for stimulants.Therefore,it is necessary to limit its use and illegal trade by conveniently detecting 2-PEA vapour.Here,a QCM based 2-PEA gas sensor was constructed by using aldehyde functionalized mesoporous carbon(FDU-15-CHO)as sensing materials designed according to Schiff base adsorption role.The 2D hexagonal mesoporous structures of the sensing material have been confirmed by small-angle X-ray diffraction(SXRD),transmission electron microscopy(TEM),and N2adsorption-desorption isotherms.The covalent grafting of aldehyde group onto the FDU-15 was confirmed by Fourier transform infrared spectroscopy(FT-IR).FDU-15-CHO based Quartz Crystal Microbalance(QCM)sensor shows better sensitivity to 2-PEA than its parent FDU-15.Besides,the detection limit of FDU-15-CHO based sensor can reach down to 1 ppm,and its selectivity and reproducibility are satisfactory.The high concentrations of active sites in the mesopores of FDU-15 are believed to facilitate 2-PEA adsorption,and thus the presence of the-CHO group leading to sensitive and selective response,which is verified by Gaussian simulation.展开更多
文摘Advances in computational chemistry have greatly increased its effectiveness and attractiveness as an emerging adjunct to experimental chemistry but also as an independent research field. This work studied some basic bonding Parameters, geometry, Uv-Visible spectra, HOMO-LUMO and harmonic vibrational frequencies of Quinoline were investigated by using density functional theory (DFT/6-31+ (d, p)) methods. The calculated wave numbers (B3LYP) agree properly with the determined wave numbers. The results obtained are then as compared with experimental statistics in which available. The structural parameters;thermochemistry, rotational constants, IR spectra and frequencies, bond distances, angles and dipole moment were obtained from the optimized stable geometries of the compound. The computed optimized geometric bond lengths and bond angles show good agreement with experimental data of the title compound. The calculated HOMO and LUMO energies indicate that charge transfer occurs within the molecule.
基金the National Nature Science Foundation of China(No.61527818)the Shanghai Municipal Education Commission(Peak Discipline Construction Program)for their generous support。
文摘2-Phenylethylamine(2-PEA)is one of the main ingredients for stimulants.Therefore,it is necessary to limit its use and illegal trade by conveniently detecting 2-PEA vapour.Here,a QCM based 2-PEA gas sensor was constructed by using aldehyde functionalized mesoporous carbon(FDU-15-CHO)as sensing materials designed according to Schiff base adsorption role.The 2D hexagonal mesoporous structures of the sensing material have been confirmed by small-angle X-ray diffraction(SXRD),transmission electron microscopy(TEM),and N2adsorption-desorption isotherms.The covalent grafting of aldehyde group onto the FDU-15 was confirmed by Fourier transform infrared spectroscopy(FT-IR).FDU-15-CHO based Quartz Crystal Microbalance(QCM)sensor shows better sensitivity to 2-PEA than its parent FDU-15.Besides,the detection limit of FDU-15-CHO based sensor can reach down to 1 ppm,and its selectivity and reproducibility are satisfactory.The high concentrations of active sites in the mesopores of FDU-15 are believed to facilitate 2-PEA adsorption,and thus the presence of the-CHO group leading to sensitive and selective response,which is verified by Gaussian simulation.
