Back to Search
Start Over
Cooperativity effects of.
- Source :
-
Journal of Physical Organic Chemistry . Jul2014, Vol. 27 Issue 7, p604-612. 9p. - Publication Year :
- 2014
-
Abstract
- Density functional theory method and B3LYP/6-311++G(d,p) level of theory were used to determine the acidity of alkyl and polyolalkyl in the gas and solution (H2O, DMSO, and CH3CN) phase. Polarized continuum model was applied to calculate p Ka values of alkyl and polyolalkyl . A comparison between acidity of alkyl and polyolalkyl in the gas and solution phase indicates that the acidity strength of polyolalkyl enhances with the increase of the cooperativity effect of hydrogen bonds in polyolalkyl . Natural bond orbital and quantum theory of atoms in molecules analyses also confirm the role of cooperativity effect on the acidity of polyolalkyl . Copyright © 2014 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 08943230
- Volume :
- 27
- Issue :
- 7
- Database :
- Academic Search Index
- Journal :
- Journal of Physical Organic Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 96331419
- Full Text :
- https://doi.org/10.1002/poc.3307