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AuthorAhmed, Ashour A.
AuthorHilal, Rifaat H.
AuthorShibl, Mohamed F.
Available date2016-06-12T10:03:44Z
Publication Date2014-08
Publication NameJournal of Molecular Modeling
ResourceScopus
CitationAhmed, A.A., Hilal, R.H., Shibl, M.F. "Hydrogen bond coupling in sodium dihydrogen triacetate" (2014) Journal of Molecular Modeling, 20 (8), art. no. 2363, .
ISSN1610-2940
URIhttp://dx.doi.org/10.1007/s00894-014-2363-9
URIhttp://hdl.handle.net/10576/4609
AbstractThe coupling of hydrogen bonds is central to structures and functions of biological systems. Hydrogen bond coupling in sodium dihydrogen triacetate (SDHTA) is investigated as a model for the hydrogen bonded systems of the type O-H...O. The twodimensional potential energy surface is derived from the full-dimensional one by selecting the relevant vibrational modes of the hydrogen bonds. The potential energy surfaces in terms of normal modes describing the anharmonic motion in the vicinity of the equilibrium geometry of SDHTA are calculated for the different species, namely, HH, HD, DH, and DD isotopomers. The ground state wave functions and their relation to the hydrogen bond structural parameters are discussed. It has been found that the hydrogen bonds in SDHTA are uncoupled, that is elongation of the deuterated hydrogen bond does not affect the non-deuterated one.
Languageen
PublisherSpringer Verlag
SubjectCoupling
Hydrogen bonds
Isotopomers
Potential energy surface
Wave function
computer applications
molecular medicine
TitleHydrogen bond coupling in sodium dihydrogen triacetate
TypeArticle
Issue Number8
Volume Number20


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