Enthalpies of hydration of N-methylacetamide by one, two, and three waters and the effect upon the C=O stretching frequency. An Ab initio DFT study

The Journal of Physical Chemistry. a
J J Dannenberg

Abstract

DFT calculations at the B3LYP/D95++(d,p) level of clusters of N-methylacetamide (NMA) with one, two, and three waters that were geometrically optimized on the counterpoise-corrected potential energy surfaces show that the gas-phase enthalpy of the interactions of NMA with three waters is -14.11 kcal/mol. Since the interactions between the three waters is 0.99 kcal/mol, the interaction enthalpy would become -15.10 if these interactions were subtracted. The internal geometry of the NMA molecule is sensitive to the degree of hydration, as are the H-bond lengths. Changes in the internal bond lengths with degree of hydration are approximately additive. The calculated C=O stretching frequencies correlate extremely well with the calculated C=O bond lengths, which suggests that the solvent effect upon this stretch could not be a purely electrostatic interaction. The calculated C=O stretch for NMA solvated by three waters in the gas phase agrees very well with that experimentally observed in aqueous solution.

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Citations

Nov 17, 2010·Journal of Molecular Modeling·M Nagaraju, G Narahari Sastry
Apr 22, 2011·The Journal of Physical Chemistry. a·Emilio L Angelina, Nélida M Peruchena
Mar 1, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Mikhail A VarfolomeevBoris N Solomonov
Sep 25, 2010·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Mikhail A VarfolomeevBoris N Solomonov
Jun 22, 2007·Journal of Molecular Biology·Robert L Baldwin
Jul 14, 2007·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Boris N SolomonovDilyara I Abaidullina
Mar 28, 2007·Chembiochem : a European Journal of Chemical Biology·Carsten KöttingKlaus Gerwert
Jul 1, 2011·Journal of Computational Chemistry·Yung-Fou Chen, J J Dannenberg
Aug 16, 2017·Journal of Molecular Modeling·Andre N PetelskiGladis L Sosa
Dec 17, 2008·The Journal of Physical Chemistry. B·Midas I-Hsien TsaiJ J Dannenberg
Aug 22, 2009·The Journal of Physical Chemistry. B·Yves A MantzMichele Parrinello
Oct 24, 2008·The Journal of Physical Chemistry. a·Steve Scheiner, Tapas Kar
Oct 10, 2008·The Journal of Physical Chemistry. B·Hideaki Shirota, Hiroshi Ushiyama
Jun 6, 2009·The Journal of Physical Chemistry. a·Milind M Deshmukh, Shridhar R Gadre
Oct 22, 2010·The Journal of Physical Chemistry. B·Robert L Baldwin
Feb 12, 2019·The Journal of Physical Chemistry. B·Michael Di GioacchinoMaria Antonietta Ricci
Sep 22, 2006·The Journal of Physical Chemistry. a·Joseph J UrbanWilliam Andrew Cronin
Jan 9, 2008·The Journal of Physical Chemistry. B·Robert Wieczorek, J J Dannenberg
Feb 6, 2008·The Journal of Physical Chemistry. B·Aneta PanuszkoJanusz Stangret
Jun 8, 2007·The Journal of Physical Chemistry. B·Pedro SalvadorJ J Dannenberg

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