【标题】QSPRstudy on direct photolysis half-lives of PAHs in water surface.

【期刊】Journalof Theoretical and Computational Chemistry

【第一作者】卢桂宁

【摘要】Quantitativestructure-property relationship (QSPR) modeling is a helpful approachused to correlate the properties of pollutants with their structuredescriptors. In this paper a QSPR model for direct photolysishalf-lives of polycyclic aromatic hydrocarbons (PAHs) under sunlighton the water surface was developed using density functional theory(DFT) and direct photolysis half-lives of seven PAHs without reportedobserved values were predicted. The quantum chemical descriptors usedin this study were computed at the level of B3LYP/6-311+G(d) andanalyzed by partial least squares (PLS) method. The obtained QSPRmodel with a correlation coefficient of 0.963 was more significantthan that derived from semi-empirical molecular orbital algorithm inliteratures. It was found that the eigenvalues of the frontiermolecular orbital (EHOMO, ELUMO, ENLumo and ENHOMO) are important ingoverning the photolysis half-lives of PAHs in water surface, whilethe molecular weight (MM and molecular total energy (TE) also havegreat effects on photolysis half-lives. The importance of ENLumo andENHOMO in the model complicates the photolytic mechanism of PAHs andthey might become two useful descriptors in QSPR study on photolysis.

【文章链接】https://doi.org/10.1142/S0219633605001817