Raman and infrared study of solid benzyl alcohol

Prystupa, D. A.; Anderson, A.; Torrie, B. H.

doi:10.1002/jrs.1250250206

Cited by 70 publications

(20 citation statements)

References 16 publications

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“…The CACl in-plane bending vibrations are assigned at 226 cm À1 in Raman spectrum, which agrees well with the calculated value of 227 cm À1 with B3LYP method (scaled). These assigned modes are in agreement with the literature data [30,31].…”

Section: Cacl Modessupporting

confidence: 92%

Synthesis, structural characterization and theoretical approach of 3-(2,6-dichlorobenzyl)-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine

Zhang

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Section: Cacl Modessupporting

confidence: 92%

Synthesis, structural characterization and theoretical approach of 3-(2,6-dichlorobenzyl)-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine

Zhang

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…Some authors have presented evidence of extended structures, 85,86 but others have claimed that benzyl alcohol only forms dimers 87 or that the interaction between aromatic groups is responsible for any cluster since only a small fraction of the OH groups participates in intermolecular hydrogen bonding. 88 While there is not a clear answer from the literature, if one considers the steric size of the phenyl group, it is plausible that benzyl alcohol contains smaller hydrogen bonded clusters or fewer clusters compared to the five alcohols that fail to form stable glasses. Based on the experiments in this study, we hypothesize that benzyl alcohol glasses exhibit significantly enhanced surface mobility while the five other alcohols do not.…”

Section: The Role Of the Hydroxyl Group In Stable Glass Formationmentioning

confidence: 99%

Vapor-deposited alcohol glasses reveal a wide range of kinetic stability

Tylinski

Chua

Beasley

et al. 2016

The Journal of Chemical Physics

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In situ AC nanocalorimetry was used to characterize vapor-deposited glasses of six mono- and di-alcohol molecules. Benzyl alcohol glasses with high kinetic stability and decreased heat capacity were prepared. When annealed above the glass transition temperature T, transformation of these glasses into the supercooled liquid took 10 times longer than the supercooled liquid relaxation time (τ). This kinetic stability is similar to other highly stable organic glasses prepared by vapor deposition and is the first clear demonstration of an alcohol forming a stable glass. Vapor deposited glasses of five other alcohols exhibited moderate or low kinetic stability with isothermal transformation times ranging from 10 to 10 τ. This wide range of kinetic stabilities is useful for investigating the factors that control stable glass formation. Using our current results and literature data, we compare the kinetic stability of vapor deposited glasses prepared from 14 molecules and find a correlation with the value of τ at 1.25 T. We also observe that some vapor-deposited glasses exhibit decreased heat capacity without increased kinetic stability.

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“…Of these bands, the band at 1551 cm 1 has appeared characteristically strong in the IR and Raman spectra. These force constant values, on comparison with those of the related molecules, 27,28 are found to deviate approximately by one unit. 26 The in-plane ring vibrations have given rise to weak bands across the low wavenumber region, that is, below 1000 cm 1 .…”

Section: C-c Vibrationsmentioning

confidence: 75%

Vibrational spectroscopy investigation using ab initio and density functional theory on flucytosine

Sujatha

Gunasekaran²,

Muthu

et al. 2007

J Raman Spectroscopy

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The FT Raman and FTIR spectra of flucytosine were recorded in the region 3500-100 cm −1 and 4000-400 cm −1 , respectively. The optimized geometry, wavenumber and intensity of the vibrational bands of flucytosine were obtained by ab initio and density functional theory (DFT) levels with complete relaxation in the potential energy surface using the 6-31G(d,p) and 6-311G(d,p) basis sets. A complete vibrational assignment aided by the theoretical harmonic frequency analysis is proposed. The harmonic vibrational wavenumbers calculated are compared with experimental FTIR and FT Raman spectra. The observed and the calculated wavenumbers are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar-type spectrograms.

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Raman and infrared study of solid benzyl alcohol

Cited by 70 publications

References 16 publications

Synthesis, structural characterization and theoretical approach of 3-(2,6-dichlorobenzyl)-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine

Synthesis, structural characterization and theoretical approach of 3-(2,6-dichlorobenzyl)-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine

Vapor-deposited alcohol glasses reveal a wide range of kinetic stability

Vibrational spectroscopy investigation using ab initio and density functional theory on flucytosine

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