Infrared and Raman Spectra of Series of Deuterated Alcohols

Quinan, James R.; Wiberley, Stephen E.

doi:10.1021/ac60095a022

Cited by 33 publications

(17 citation statements)

References 22 publications

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“…In the case of presented calculated spectra the scaling factor for both H and D isotopolgues was estimated as 0.985. It should be noted, that the νOH band shift from hydrogenated to deuterated hydroxyl group form is consistent with the literature announcements [106,107]. The νOD is narrower and slightly asymmetrical, with steeper slope in the lower wavenumbers.…”

Section: Experimental Ir Data and Static Based Dft Models Describing ...supporting

confidence: 90%

Intermolecular Interactions and Spectroscopic Signatures of the Hydrogen-Bonded System—n-Octanol in Experimental and Theoretical Studies

et al. 2022

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n-Octanol is the object of experimental and theoretical study of spectroscopic signatures and intermolecular interactions. The FTIR measurements were carried out at 293 K for n-octanol and its deuterated form. Special attention was paid to the vibrational features associated with the O-H stretching and the isotope effect. Density Functional Theory (DFT) in its classical formulations was applied to develop static models describing intermolecular hydrogen bond (HB) and isotope effect in the gas phase and using solvent reaction field reproduced by Polarizable Continuum Model (PCM). The Atoms in Molecules (AIM) theory enabled electronic structure and molecular topology study. The Symmetry-Adapted Perturbation Theory (SAPT) was used for energy decomposition in the dimers of n-octanol. Finally, time-evolution methods, namely classical molecular dynamics (MD) and Car-Parrinello Molecular Dynamics (CPMD) were employed to shed light onto dynamical nature of liquid n-octanol with emphasis put on metric and vibrational features. As a reference, CPMD gas phase results were applied. Nuclear quantum effects were included using Path Integral Molecular Dynamics (PIMD) and a posteriori method by solving vibrational Schrödinger equation. The latter applied procedure allowed to study the deuterium isotope effect.

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Section: Experimental Ir Data and Static Based Dft Models Describing ...supporting

confidence: 90%

Intermolecular Interactions and Spectroscopic Signatures of the Hydrogen-Bonded System—n-Octanol in Experimental and Theoretical Studies

et al. 2022

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“…Another small peak at 1390 cm À1 is ascribed to bending frequency of surface hydroxyl group. 37 While the other two important peaks at 472 and 553 cm À1 are the characteristic vibrations in the a-Fe 2 O 3 product, 38 indicating the formation of…”

Section: Structure Characterizationmentioning

confidence: 99%

Shape-controlled synthesis of α-Fe₂O₃ nanocrystals for efficient adsorptive removal of Congo red

Wang

Zhang

et al. 2015

RSC Adv.

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“…This is supported by the fact that in alcohols in the vapour state, in which hydrogen-bonded interactions are absent, no upshift of the ν(CϪO) bands is observed upon Odeuteration of these hydroxy compounds. [29] In contrast, hydrogen-bonded alcohols, either in the liquid state or dissolved in nonpolar solvents, show ν(CϪO) upshifts upon deuteration [30] as a result of Fermi resonance involving ν(CϪO) and δ(OϪD) vibrations. Consequently, this ν(CϪO) shifting can be expected whenever OϪH···O hydrogen bonds are present, even in aqueous medium.…”

Section: Introductionmentioning

confidence: 99%

Investigation of the Hydrogen Bonding Properties of a Series of Monosaccharides in Aqueous Media by 1H NMR and IR Spectroscopy

et al. 2002

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A technique, based on 1 H NMR and IR experiments, to characterise intramolecular hydrogen bonds in aqueous medium in a series of amino, amido and ammonium sugar derivatives has been established. Three groups of molecules, representing amides (4, 5 and 6), amines (7 and 8) and ammonium salts (chlorides 9 and 10, and phosphates 11 and 12), with different relative configurations of their functional groups, have been investigated to assess the effect of the nature and the stereochemistry of these groups on the hydrogen-bonding features of the sugar. The deduced features in water solution are compared to those obtained previously in nonpolar solvents. The phosphate salts of amines 7 and 8 (11 and 12)

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Infrared and Raman Spectra of Series of Deuterated Alcohols

Cited by 33 publications

References 22 publications

Intermolecular Interactions and Spectroscopic Signatures of the Hydrogen-Bonded System—n-Octanol in Experimental and Theoretical Studies

Intermolecular Interactions and Spectroscopic Signatures of the Hydrogen-Bonded System—n-Octanol in Experimental and Theoretical Studies

Shape-controlled synthesis of α-Fe₂O₃ nanocrystals for efficient adsorptive removal of Congo red

Investigation of the Hydrogen Bonding Properties of a Series of Monosaccharides in Aqueous Media by 1H NMR and IR Spectroscopy

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Infrared and Raman Spectra of Series of Deuterated Alcohols

Cited by 33 publications

References 22 publications

Intermolecular Interactions and Spectroscopic Signatures of the Hydrogen-Bonded System—n-Octanol in Experimental and Theoretical Studies

Intermolecular Interactions and Spectroscopic Signatures of the Hydrogen-Bonded System—n-Octanol in Experimental and Theoretical Studies

Shape-controlled synthesis of α-Fe2O3 nanocrystals for efficient adsorptive removal of Congo red

Investigation of the Hydrogen Bonding Properties of a Series of Monosaccharides in Aqueous Media by 1H NMR and IR Spectroscopy

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Shape-controlled synthesis of α-Fe₂O₃ nanocrystals for efficient adsorptive removal of Congo red