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是否有可能建立一个用于预测多环芳烃在阳光照射下直接光解半衰期的定量结构-性质关系(QSPR)模型?

Is it possible to develop a QSPR model for direct photolysis half-lives of PAHs under irradiation of sunlight?

作者信息

Chen J, Peijnenburg W J, Quan X, Chen S, Martens D, Schramm K W, Kettrup A

机构信息

School of Environmental Science and Technology, Dalian University of Technology, Dalian 116012, People's Republic of China.

出版信息

Environ Pollut. 2001;114(1):137-43. doi: 10.1016/s0269-7491(00)00195-0.

Abstract

By the use of the partial least squares method and 11 fundamental quantum chemical descriptors computed from the PM3 Hamiltonian, a Quantitative Structure-Property Relationship model was obtained for direct photolysis half-lives of selected polycyclic aromatic hydrocarbons (PAHs) under irradiation of sunlight. Direct photolysis half-lives for some other PAHs without reported values were predicted. It was concluded from the model that the main factors affecting photolysis half-lives of PAHs under irradiation of sunlight are PAH absolute hardness and electronegativity, which are related to the energy difference between the lowest unoccupied molecular orbital and the highest occupied molecular orbital, (Elumo - Ehomo) and (Elumo + Ehomo), respectively. Increasing Ehomo and the average molecular polarizability (alpha) values of the PAHs leads to decrease of photolysis half-lives. Increasing (Elumo - Ehomo) and Elumo values of the PAHs leads to an increase of the PAH photolysis half-lives.

摘要

通过使用偏最小二乘法以及从PM3哈密顿量计算得到的11个基本量子化学描述符,获得了一个定量结构-性质关系模型,用于预测选定多环芳烃(PAHs)在阳光照射下的直接光解半衰期。对一些未报道过光解半衰期值的其他多环芳烃的直接光解半衰期进行了预测。从该模型得出的结论是,在阳光照射下影响多环芳烃光解半衰期的主要因素是多环芳烃的绝对硬度和电负性,它们分别与最低未占分子轨道和最高占分子轨道之间的能量差(Elumo - Ehomo)和(Elumo + Ehomo)相关。多环芳烃的Ehomo值和平均分子极化率(alpha)值增加会导致光解半衰期缩短。多环芳烃的(Elumo - Ehomo)值和Elumo值增加会导致多环芳烃光解半衰期延长。

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