The carbonyl hydration equilibria of several atmospherically relevant carbonyl compounds were studied using nuclear magnetic resonance (NMR) spectroscopy and computationally investigated using the MG2MS electronic structure method. The results were used to build an empirically adjusted computational model that resulted in the calculation of free energies of hydration that were accurate to within 1 kcal mol^–1. The new model was used to predict the hydration extent of other potentially atmospherically relevant carbonyl compounds for which no experimental data exists. Because the hydration extent of a carbonyl compound dramatically affects its effective volatility and Henry’s law solubility, the more accurate estimates for the extent of carbonyl hydration predicted by this new model will help improve our understanding of which carbonyl compounds are major constituents of aqueous atmospheric particles.

中文翻译：

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大气颗粒上与大气有关的羰基水合程度的精确计算模型

使用核磁共振（NMR）光谱研究了几种与大气相关的羰基化合物的羰基水合平衡，并使用MG2MS电子结构方法进行了计算研究。结果用于建立经经验调整的计算模型，该模型可计算精确至1 kcal mol ^–1以内的水合自由能。。新模型用于预测没有实验数据的其他可能与大气相关的羰基化合物的水合程度。由于羰基化合物的水合程度会极大地影响其有效挥发度和亨利定律溶解度，因此通过该新模型预测出的羰基水合程度的更准确估算将有助于我们进一步了解哪些羰基化合物是大气大气颗粒的主要成分。