COMPUTATIONAL CHEMICAL-ANALYSIS OF THE RETENTION OF PHENOLS IN REVERSED-PHASE LIQUID-CHROMATOGRAPHY

被引：6
作者：
HANAI, T [1 ]
HATANO, H [1 ]
NIMURA, N [1 ]
KINOSHITA, T [1 ]
机构：
[1] KITASATO UNIV,SCH PHARMACEUT SCI,MINATO KU,TOKYO 108,JAPAN
来源：
ANALYST | 1994年 / 119卷 / 06期
关键词：
COMPUTATIONAL CHEMISTRY; QUANTITATIVE STRUCTURE-RETENTION RELATIONSHIPS; REVERSED-PHASE LIQUID CHROMATOGRAPHY; PHENOLS;
D O I：
10.1039/an9941901167
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
Several physico-chemical properties of alkanes, polyaromatic hydrocarbons, alkylbenzenes, polychlorobenzenes, polymethylphenols and polychlorophenols were determined using the Sony-Tektronix CAChe program and molecular orbital software packages, for the calculation of molecular mechanics, molecular dynamics, extended Huckel, MOPAC, and MOPAC-BlogP. The calculations were used to examine the difference between the measured and predicted capacity ratios of isomers. The ionization potential energy calculated by MOPAC was the most suitable property with which to adjust the capacity ratios of polychlorobenzene, polymethylphenol, and polychlorophenol isomers.
引用
收藏
页码：1167 / 1170
页数：4
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