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DC Field | Value | Language |
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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 | - | |
Appears in Collections: | 2007 |
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2007_00126.pdf Restricted Access | 213.64 kB | Adobe PDF | View/Open Request a copy |
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