We have prepared the 2-（quinolin-8-yloxy）-acetic acid and characterized it by infrared and Raman spectroscopies in the solid phase. The Density Functional Theory （DFT） method, together with the 6-31G^＊ and 6-311...We have prepared the 2-（quinolin-8-yloxy）-acetic acid and characterized it by infrared and Raman spectroscopies in the solid phase. The Density Functional Theory （DFT） method, together with the 6-31G^＊ and 6-311＋＋ G^＊＊ basis sets, show that three stable molecules, for the anhydrous and monohydrated compounds were theoretically determined in the gas phase, and that probably the two more stable conformations are present in the solid phase of the monohydrated compound. The harmonic vibrational wavenumbers for the optimized geometries were calculated at B3LYP/6-31G^＊and B3LYP/6-311＋＋G^＊＊ levels. For a complete assignment of all the observed bands in the vibrational spectra the DFT calculations were combined with Pulay＇s scaled quantum mechanical force field （SQMFF） methodology in order to fit the theoretical Wavenumber values to the experimental ones. The characteristics of the electronic delocalization of all structures of both forms were performed by using natural bond orbital （NBO）, while the corresponding topological properties of electronic charge density are analysed by employing Bader＇s atoms in molecules theory （AIM）.展开更多
The title compound was synthesized by the base catalyzed reaction of 5-（（quinolin- 8-yloxy）methyl）-1,3,4-oxadiazole-2（3H）-thione with methyl chloroacetate. The structure was supported by the spectroscopic data a...The title compound was synthesized by the base catalyzed reaction of 5-（（quinolin- 8-yloxy）methyl）-1,3,4-oxadiazole-2（3H）-thione with methyl chloroacetate. The structure was supported by the spectroscopic data and unambiguously confirmed by single-crystal X-ray diffraction studies. It crystallizes from a methanol solution in the triclinic space group Pi with unit cell dimensions a = 7.4509（9）, b = 10.2389（12）, c = 12.2299（15）A, a = 74.771（2）, β = 77.956（2）, 7 = 69.263（2）°, V = 834.98（17） A3 and Z = 2. In order to gain some valuable insights into the molecular structure, the quantum mechanical calculations were performed using both HF and time-dependent density functional theory at the B3LYP/6-31G（d,p） level. The molecular geometry from X-ray determination of the title compound in the ground state has been compared using the Hartree-Fock （HF） and density functional theory （DFT） with the 6-31G（d） basis set. The calculated results show that the DFT and HF can well reproduce the structure of the title compound. The energetic behavior of the title compound was examined using the B3LYP method with the 6-31G（d） basis set. The harmonic vibrational frequencies calculated have been compared with the experimental FTIR and FT-Raman spectra. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance （NMR） calculation procedure was also performed, and it was used for assigning the 13C and 1H NMR chemical shifts of the title compound. Moreover, molecular electrostatic potential and thermodynamic parameters of the title compound were investigated by theoretical calculations.展开更多
A series of half-titanocene chloride 2-（benzimidazol-2-yl）quinolin-8-olates C1-C6 were synthesized by treating the lithium salts of the ligand with CpTiCI3. All the complexes were characterized by 1H-NMR, 13C-NMR an...A series of half-titanocene chloride 2-（benzimidazol-2-yl）quinolin-8-olates C1-C6 were synthesized by treating the lithium salts of the ligand with CpTiCI3. All the complexes were characterized by 1H-NMR, 13C-NMR and elemental analyses, and the crystal structure of C3 and C6 was measured by X-ray. These half-titanocene complexes showed moderate catalytic activities toward ethylene polymerization （up to 1840 kg·mol-1（Ti）·h-1） when activated with MMAO, affording the high molecular weight polymers. And they also exhibited good activity for copolymerization of ethylene and a-olefin with low content of co-monomer.展开更多
文摘We have prepared the 2-（quinolin-8-yloxy）-acetic acid and characterized it by infrared and Raman spectroscopies in the solid phase. The Density Functional Theory （DFT） method, together with the 6-31G^＊ and 6-311＋＋ G^＊＊ basis sets, show that three stable molecules, for the anhydrous and monohydrated compounds were theoretically determined in the gas phase, and that probably the two more stable conformations are present in the solid phase of the monohydrated compound. The harmonic vibrational wavenumbers for the optimized geometries were calculated at B3LYP/6-31G^＊and B3LYP/6-311＋＋G^＊＊ levels. For a complete assignment of all the observed bands in the vibrational spectra the DFT calculations were combined with Pulay＇s scaled quantum mechanical force field （SQMFF） methodology in order to fit the theoretical Wavenumber values to the experimental ones. The characteristics of the electronic delocalization of all structures of both forms were performed by using natural bond orbital （NBO）, while the corresponding topological properties of electronic charge density are analysed by employing Bader＇s atoms in molecules theory （AIM）.
文摘The title compound was synthesized by the base catalyzed reaction of 5-（（quinolin- 8-yloxy）methyl）-1,3,4-oxadiazole-2（3H）-thione with methyl chloroacetate. The structure was supported by the spectroscopic data and unambiguously confirmed by single-crystal X-ray diffraction studies. It crystallizes from a methanol solution in the triclinic space group Pi with unit cell dimensions a = 7.4509（9）, b = 10.2389（12）, c = 12.2299（15）A, a = 74.771（2）, β = 77.956（2）, 7 = 69.263（2）°, V = 834.98（17） A3 and Z = 2. In order to gain some valuable insights into the molecular structure, the quantum mechanical calculations were performed using both HF and time-dependent density functional theory at the B3LYP/6-31G（d,p） level. The molecular geometry from X-ray determination of the title compound in the ground state has been compared using the Hartree-Fock （HF） and density functional theory （DFT） with the 6-31G（d） basis set. The calculated results show that the DFT and HF can well reproduce the structure of the title compound. The energetic behavior of the title compound was examined using the B3LYP method with the 6-31G（d） basis set. The harmonic vibrational frequencies calculated have been compared with the experimental FTIR and FT-Raman spectra. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance （NMR） calculation procedure was also performed, and it was used for assigning the 13C and 1H NMR chemical shifts of the title compound. Moreover, molecular electrostatic potential and thermodynamic parameters of the title compound were investigated by theoretical calculations.
基金supported by NSFC (No. 20904059)Key Project of 863 Program of China(No. 2009AA034605)
文摘A series of half-titanocene chloride 2-（benzimidazol-2-yl）quinolin-8-olates C1-C6 were synthesized by treating the lithium salts of the ligand with CpTiCI3. All the complexes were characterized by 1H-NMR, 13C-NMR and elemental analyses, and the crystal structure of C3 and C6 was measured by X-ray. These half-titanocene complexes showed moderate catalytic activities toward ethylene polymerization （up to 1840 kg·mol-1（Ti）·h-1） when activated with MMAO, affording the high molecular weight polymers. And they also exhibited good activity for copolymerization of ethylene and a-olefin with low content of co-monomer.
