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Quantum Chemical Analysis Of The Pka's Of Alcohols And A Cellular Automata Model For The Distribution Of Gases In The Earth's Atmosphere, Edur Basha Boyinipalli

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Alcohols play important roles in many chemical and biological processes, and their acid/base behaviors are often important for these roles. In this study we ask the question, "Can the electronic properties of these compounds offer clues to the compounds' acid/base behaviors?" The study considers whether selected quantum chemical properties can be used to find correlations with the experimental pKa's of the alcohols (aliphatic and aromatic). Calculations were carried out for these alcohols using the semi-empirical RM1 method and the more advanced density functional theory (DFT) B3LYP/6-31+G* method. Significant correlations were found for several quantum chemical descriptors. It was also found …