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- W2514860175 abstract "Proton affinities (PA) of non-hydrated, M, and hydrated forms, M(H2O)1,2,3, of 20 organic molecules including alcohols, ethers, aldehydes, ketones and amines were calculated by the B3LYP/6-311++G(d,p) method. For homogeneous families, linear correlations were observed between PAs of the M(H2O)1,2,3 and the PAs of the non-hydrated molecules. Also, the absolute values of the hydration enthalpies of the protonated molecules decreased linearly with the PAs. The correlation functions predicted that for an amine with PA 1100 kJ/mol the PA(M(H2O)) is smaller than the PA." @default.
- W2514860175 created "2016-09-16" @default.
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- W2514860175 date "2016-09-01" @default.
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- W2514860175 title "Proton affinities of hydrated molecules" @default.
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- W2514860175 doi "https://doi.org/10.1016/j.cplett.2016.08.035" @default.
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