论文部分内容阅读
A method has been developed for separation of 20 kinds of aromatic carboxylic acid using anion-exchange chromatography. A Dionex IonPac AS9-HC guard column (250mm×2mm) was used with a 9mmol/L sodium carbonate solution containing 50% (v/v) acetonitrile as eluent. A set of retention time data has been obtained using a conductivity detector DS6. Furthermore, geometrical optimization and electrostatic potential calculation of 20 kinds of aromatic carboxylic acid have been performed at the HF/6-31G* level of theory. A number of statistically-based parameters derived from molecular surface electrostatic potential have been obtained. Linear relationship between retention time and structural parameters has been established by multiple regression method. The result shows that parameters derived from electrostatic potential Vs +, Vs -, П together with the dipole moment μ can be well used to express the quantitative structure-retention time of this kind of aromatic carboxylic acid. Good predictive capability has also been demonstrated. The result has provided a framework which further proves the general applicability of this electrostatic potential parameter set to a great extent,and with which the ion chromatographic adsorption mechanism can be investigated.
A method has been developed for separation of 20 kinds of aromatic carboxylic acid using anion-exchange chromatography. A Dionex IonPac AS9-HC guard column (250 mm × 2 mm) was used with a 9 mmol / L sodium carbonate solution containing 50% (v / v A set of retention time data has been obtained using a conductivity detector DS6. Further, geometrical optimization and electrostatic potential calculation of 20 kinds of aromatic carboxylic acids have been performed at the HF / 6-31G * level of theory. A number of statistically-based parameters derived from molecular electrostatic potential have been obtained. The result shows that parameters derived from electrostatic potential Vs +, Vs -, П together with the dipole moment μ can be well used to express the quantitative structure-retention time of this kind of aromatic carboxylic acid. Good predic The result has provided a framework which further proves the general applicability of this electrostatic potential parameter set to a great extent, and with the the ion chromatographic adsorption mechanism can be investigated.