CAJ | 학술논문

从分子图论拓扑学角度出发，提出用六元素组成的分子距边矢量VMDE表达上百个多环芳烃化学结构，对100种多环芳烃的毛细管气相色谱保留值进行定量相关性研究，发现存在良好的线性相关关系:IR=a+bVMDE，n=100,r=0.988,其中a,b为回归系数，可用于多环芳烃的色谱保留指数的分子建模与定量预测。
종분자도론탁복학각도출발，제출용륙원소조성적분자거변시량VMDE표체상백개다배방경화학결구，대100충다배방경적모세관기상색보보류치진행정량상관성연구，발현존재량호적선성상관관계:IR=a+bVMDE，n=100,r=0.988,기중a,b위회귀계수，가용우다배방경적색보보류지수적분자건모여정량예측。
A novel molecular distance-edge vector with 6 parameters wascalculated for 100 polycyclic aromatic hydrocarbons (PAHs) based on the mol ecular interaction theory. It was found that there was a good linear relationsh ip between the molecular distance-edge vector (VMDE) and the gas chromatographic retention index for the 100 PAHs, and the molecular modellin g equation for the quantitative structure-retention relationship(QSRR) can be e xpressed as follows:IR=a+b VMDE, n=100, r=0.988 , where a and b represent regression coefficients. The regressi on results showed that the molecular distance-edge vector is in good agreement with the results of molecular polarizability index to the gas chromatographic re tention index for the polycyclic aromatic hydrocarbons.