通过计算手段建立关于C8-全/多氟烷基羧酸物理化学性质的化学直觉
Building Chemical Intuition about Physicochemical Properties of C8-Per-/Polyfluoroalkyl Carboxylic Acids through Computational Means.
作者信息
Antle Jonathan P, LaRock Michael A, Falls Zackary, Ng Carla, Atilla-Gokcumen G Ekin, Aga Diana S, Simpson Scott M
机构信息
Department of Chemistry, University at Buffalo, the State University of New York (SUNY), Buffalo, New York 14260, United States.
Department of Chemistry, St. Bonaventure University, St. Bonaventure, New York 14778, United States.
出版信息
ACS ES T Eng. 2024;4(1):196-208. doi: 10.1021/acsestengg.3c00267. Epub 2023 Dec 4.
We have predicted acid dissociation constants (p ), octanol-water partition coefficients ( ), and DMPC lipid membrane-water partition coefficients ( ) of 150 different eight-carbon-containing poly-/perfluoroalkyl carboxylic acids (C8-PFCAs) utilizing the COnductor-like Screening MOdel for Realistic Solvents (COSMO-RS) theory. Different trends associated with functionalization, degree of fluorination, degree of saturation, degree of chlorination, and branching are discussed on the basis of the predicted values for the partition coefficients. In general, functionalization closest to the carboxylic headgroup had the greatest impact on the value of the predicted physicochemical properties.
我们利用用于实际溶剂的类导体屏蔽模型（COSMO-RS）理论预测了150种不同的含八个碳的多氟/全氟烷基羧酸（C8-PFCAs）的酸解离常数（p）、正辛醇-水分配系数（ ）和二肉豆蔻酰磷脂酰胆碱（DMPC）脂质膜-水分配系数（ ）。基于分配系数的预测值，讨论了与官能化、氟化程度、饱和度、氯化程度和支化相关的不同趋势。一般来说，最接近羧基头部基团的官能化对预测的物理化学性质值影响最大。
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