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Theoretical Analysis on Retention Behavior of Phenols in Inversed-phase High Performance Liquid Chromatagraphy
Song Yuanzhi*1,2, Zhang Weiguang1,2, Ying Qifan1,2, Shi Deqing3, Lu Guanghan3
1.Chemistry Department, Huaian Teacher’s Collage, Huaian223300;2.Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials, Huaian 223300;3.Chemistry Department, Central Normal University, Wuhan 430070
Abstract:
The geometries of phenol, hydroquinone, resorcinol, catechol, o-aminophenol, p-nitrophenol and 2,4,6-trinitrophenol were optimized using ab initio Hartree-Fock and density functional theory B3LYP method at 6-31G(d) level. The molecular radius and molar volume in gas, the dipole moment in gas, water and methanol, the sum of negative Mülliken charges and the frontier molecular orbital (LUMO and HOMO) were also calculated at the same level. Seven phenol compounds were separated by inversed-phase high performance liquid chromatography (HPLC). The correlation coefficient of retention time the molecular radius or molar volume, the dipole moment, the sum of negative Mülliken charges and LUMO are more than 0.9957 using multiple linear regression (MLR). The results show that the retention time of solute in HPLC is controlled by the molecular radius or molar volume, the dipole moment, the sum of negative Mülliken charges LUMO and the interaction between solution and solute.
Key words:  Ab initio, Hartree-Fock, Density functional theory, Phenols, HPLC, Retention time, MLR
FundProject:
酚类化合物在反相高效液相色谱中保留行为的理论分析
宋远志*1,2, 张维光1,2, 尹起范1,2, 石德清3, 陆光汉3
1.淮阴师范学院化学系,淮安,223300;2.江苏省低维功能材料重点建设实验室,淮安,223300;3.华中师范大学化学系,武汉,430070
摘要:
采用从头算方法和密度泛函理论在6-31G(d)水平优化了对苯二酚、苯酚、邻苯二酚、间苯二酚、对硝基酚、苦味酸、邻氨基酚的分子结构.在气相条件下计算了分子的半径及分子的体积,并在气相、水和甲醇介质中计算了分子的偶极矩、分子中原子的Mülliken电荷、分子的前线轨道.在高效液相色谱中用水和甲醇(30:70)作流动相在反相C18柱上分离了这七种酚类化合物.用保留时间与分子的半径或分子的体积、分子的偶极矩、分子中总的Mülliken负电荷、分子的最低空轨道能量作多元回归分析,相关系数大于0.9957.结果表明溶
关键词:  从头算  密度泛函理论    高效液相色谱  保留时间  多元回归分析
DOI:10.1088/1674-0068/18/3/362-366
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