Hydrogen bond interactions in hydrated acetylsalicylic acid

Karthika, M.; Senthilkumar, K.; Kanakaraju, R.

doi:10.1016/j.comptc.2011.02.031

Cited by 10 publications

(3 citation statements)

References 52 publications

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“…[36][37][38][39] These aromatic carboxylic acid functionalities also participate in hydrogen bonding with interlayer water molecules and inorganic oxide hydroxyl groups. 40 In addition, the hydroxyl and acetyl groups in salicylic and acetylsalicylic acids provide additional sites for hydrogen bonding. 36,40 When placed within montmorillonite interlayer spaces, these adsorbates disrupt the hydrogen bonding network, which affects water molecule -O-H stretching band properties.…”

Section: Resultsmentioning

confidence: 99%

“…40 In addition, the hydroxyl and acetyl groups in salicylic and acetylsalicylic acids provide additional sites for hydrogen bonding. 36,40 When placed within montmorillonite interlayer spaces, these adsorbates disrupt the hydrogen bonding network, which affects water molecule -O-H stretching band properties. In general, hydrogen bond formation alters -O-H stretching band characteristics by increasing absorptivity (i.e., intensity), increasing bandwidth, and shifting absorption maxima to a lower wavenumber.…”

Section: Resultsmentioning

confidence: 99%

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Variable Temperature Infrared Spectroscopy Studies of Aromatic Acid Adsorbate Effects on Montmorillonite Dehydration

et al. 2016

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Molecular interactions between benzoic, salicylic, and acetylsalicylic acids and water contained within montmorillonite clay interlayer spaces are characterized by using variable temperature diffuse reflection infrared Fourier transform spectroscopy (VT-DRIFTS). By using sample perturbation and difference spectroscopy, infrared (IR) spectral variations resulting from the removal of interlayer water are used to characterize aromatic acid local environment changes. Difference spectra features representing functional group perturbations are correlated with changes in IR absorptions associated with -O-H and -C = O stretching vibrations. Results suggest that adsorbate carboxylic acid functionalities participate in extensive hydrogen bonding and that the strengths of these interactions are diminished when clays are dehydrated. The nature of these interactions and their temperature-dependent properties are found to depend on adsorbate structure and concentration as well as the clay interlayer cation.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Variable Temperature Infrared Spectroscopy Studies of Aromatic Acid Adsorbate Effects on Montmorillonite Dehydration

et al. 2016

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“…50 HB1 is practically within this range (with + 2 r(r C ) = 0.578 e Å 25 ) while HB2 exhibits a Laplacian of the electron density lower than the lowest + 2 r(r C ) of this range. Moreover, in several works, 51,52 the HB length and electron density or Laplacian of the electron density revealed an inverse correlation. Therefore, according to Table S3 in ESI,3 the ordering of these two properties allows for the following classification of HB in terms of strength ordering resulting from r(r C ) and + 2 r(r C ) values: HB5 .…”

Section: Dft Calculationsmentioning

confidence: 95%

The low/room-temperature forms of the lithiated salt of 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone: a combined experimental and dispersion-corrected density functional study

et al. 2013

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International audienceFollowing our first experimental and computational study of the room temperature (RT) form of the tetrahydrated 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone dilithium salt (Li2DHDMQ?4H2O), we have researched the occurrence of hydrogen ordering in a new polymorph at lower temperature. The study of polymorphism for the Li2DHDMQ?4H2O phase employs both experimental (single crystal X-ray diffraction) and theoretical approaches. While clues for disorder over one bridging water molecule were observed at RT (b form), a fully ordered model within a supercell has been evidenced at 100 K (a form) and is discussed in conjunction with the features characterizing the first polymorphic form reported previously. Density functional theory (DFT) calculations augmented with an empirical dispersion correction (DFT-D) were applied for the prediction of the structural and chemical bonding properties of the a and b polymorphs of Li2DHDMQ?4H2O. The relative stability of the two polymorphic systems is evidenced. An insight into the interplay of hydrogen bonding, electrostatic and van der Waals (vdW) interactions in affecting the properties of the two polymorphs is gained. This study also shows how information from DFT-D calculations can be used to augment the information from the experimental crystal diffraction data and can so play an active role in crystal structure determination, especially by increasing the reliability and accuracy of H-positioning. These more accurate hydrogen coordinates allowed for a quantification of H-bonding strength through a topological analysis of the electron density (atoms-in-molecules theory)

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