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Cooperativity effects of intramolecular OH...O interactions on pK a values of polyolalkyl sulfonic acids in the gas phase and solution: A density functional theory study
, Article Journal of Physical Organic Chemistry ; Vol. 27, issue. 7 , 2014 , p. 604-612 ; Shakourian-Fard, M ; Fattahi, A ; Sharif University of Technology
2014
Abstract
Density functional theory method and B3LYP/6-311++G(d,p) level of theory were used to determine the acidity of alkyl sulfonic acids and polyolalkyl sulfonic acids in the gas and solution (H2O, DMSO, and CH 3CN) phase. Polarized continuum model was applied to calculate pKa values of alkyl sulfonic acids and polyolalkyl sulfonic acids. A comparison between acidity of alkyl sulfonic acids and polyolalkyl sulfonic acids in the gas and solution phase indicates that the acidity strength of polyolalkyl sulfonic acids enhances with the increase of the cooperativity effect of intramolecular hydrogen bonds in polyolalkyl sulfonic acids. Natural bond orbital and quantum theory of atoms in molecules...
Theoretical Investigation of Hydrogen Bonding Effects on Acidity Enhancement of Alkyl sulfonic Acids and Hydroxy Alkyl Sulfonic Acids in Gas and Solution Phase
, M.Sc. Thesis Sharif University of Technology ; Fattahi, Ali Reza (Supervisor) ; Hormozi-Nezhad, Mohammad Reza (Supervisor)
Abstract
Hydrogen bonding is an important weak interaction encountered in gas, liquid, as well as solid phases. The hydrogen bond plays a very vital role in many life processes and is one of the most frequently used terms in chemistry and biology.
Polyols or polyhydric alcohols are, strictly speaking, simply organic chemicals containing more than two hydroxyl groups. Each hydroxyl is attached to separate carbon atoms of an aliphatic skeleton.They may also contain ester, ether, amide, acrylic, metal, metalloid and other functionalities; along with hydroxyl groups. Polyols are obtained from many plant and animal sources and are synthesized by a variety of methods. Among important properties of...
Polyols or polyhydric alcohols are, strictly speaking, simply organic chemicals containing more than two hydroxyl groups. Each hydroxyl is attached to separate carbon atoms of an aliphatic skeleton.They may also contain ester, ether, amide, acrylic, metal, metalloid and other functionalities; along with hydroxyl groups. Polyols are obtained from many plant and animal sources and are synthesized by a variety of methods. Among important properties of...