dc.contributor.author |
Deshmukh, M M |
|
dc.contributor.author |
Suresh, C H |
|
dc.contributor.author |
Gadre, S R |
|
dc.date.accessioned |
2011-03-11T08:22:29Z |
|
dc.date.available |
2011-03-11T08:22:29Z |
|
dc.date.issued |
2007-07-19 |
|
dc.identifier.citation |
Journal of Physical Chemistry 111(28):6472-6480;19 Jul 2007 |
en_US |
dc.identifier.other |
126-2007 |
|
dc.identifier.uri |
http://hdl.handle.net/123456789/52 |
|
dc.description.abstract |
The intramolecular hydrogen bond (H-bond) energies in several polyhydroxy systems are estimated using an isodesmic/homodesmic reaction approach as well as a molecular tailoring approach (MTA) [Deshmukh,M.M.Gadre, S.R. Baartolotti, L.J.J.Phys. Chem. A2006. 110.12519]. It is shown that the isodesmic/homodesmic reaction approach as advocated in the literature does not give true H-bond energy but includes the effect of strain energy due to the formation of a ring structure. Such a ring strain is duly accounted for in the MTA method. The isodesmic H-bond energies are found to be smaller than their MTA energy counterparts typically by the strain energy. The MTA is applied to decitol, a system with more than five different H-bonds for which an application of an appropriate isodesmic reaction is extremely difficult. It has been shown that the MTA method is able to predict not only the H-bond energies but also the trends in conformational energies for three different conformers of decitol studied in the present work. |
en_US |
dc.language.iso |
en |
en_US |
dc.publisher |
American Chemical Society, USA |
en_US |
dc.subject |
Hydrogen bond energies |
en_US |
dc.subject |
H-Bond energy |
en_US |
dc.subject |
Isodesmic reaction |
en_US |
dc.subject |
MTA Method |
en_US |
dc.subject |
Homodesmic reaction |
en_US |
dc.subject |
Propanetriol molecule |
en_US |
dc.subject |
Polyhydroxy system |
en_US |
dc.subject |
Molecular Tailoring Approach |
en_US |
dc.subject |
Butanetetraol |
en_US |
dc.subject |
Decitol |
en_US |
dc.title |
Intramolecular hydrogen bond energy in polyhydroxy systems: A critical comparison of molecular tailoring and isodesmic approaches |
en_US |
dc.type |
Article |
en_US |
niist.citation |
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