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Gas Phase Acidities of Organic Acids Based on 9H-Fluorene Scaffold: A DFT Study
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Abstract
The density functional theory (DFT) calculations have been performed on a new set of organic Brønsted acids based on 9H-fluorene scaffold. The optimal structures and acidity of the compounds have been calculated by using DFT/B3LYP/6-31++G(d,p) computational method. The acidity of the designed compounds was obtained in the range of 276-328 kcal/mol that the fluorene scaffold bearing ketenimine group 17 and trifilic group 20 with ΔHacid of 276.3 and 285.4 kcal/mol, respectively were found to be within the range of superacids, being more acidic than simple fluorene and mineral acids. The designed compounds and the corresponding conjugate bases were also examined from the aromaticity indices point of view. The tautomerization process for some designed structures was investigated by DFT calculations. Molecular electrostatic potential analysis for the designed acids and the corresponding conjugate bases were also used for charge distribution analysis.
Title: Gas Phase Acidities of Organic Acids Based on 9H-Fluorene Scaffold: A DFT Study
Description:
Abstract
The density functional theory (DFT) calculations have been performed on a new set of organic Brønsted acids based on 9H-fluorene scaffold.
The optimal structures and acidity of the compounds have been calculated by using DFT/B3LYP/6-31++G(d,p) computational method.
The acidity of the designed compounds was obtained in the range of 276-328 kcal/mol that the fluorene scaffold bearing ketenimine group 17 and trifilic group 20 with ΔHacid of 276.
3 and 285.
4 kcal/mol, respectively were found to be within the range of superacids, being more acidic than simple fluorene and mineral acids.
The designed compounds and the corresponding conjugate bases were also examined from the aromaticity indices point of view.
The tautomerization process for some designed structures was investigated by DFT calculations.
Molecular electrostatic potential analysis for the designed acids and the corresponding conjugate bases were also used for charge distribution analysis.
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