Identification of Alcohol Conformers by Raman Spectra in the C–H Stretching Region

Chen, Lin; Zhu, Weiduo; Lin, Kui; Hu, Naiyin; Yu, Yuanqin; Zhou, Xiaoguo; Yuan, Lan-Feng; Hu, Shui-Ming; Luo, Yi

doi:10.1021/jp513027r

Cited by 47 publications

(41 citation statements)

References 50 publications

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“…In the C-C-O-H dihedral angle g and g' configurations each contribute 31% for a total of 62% and the trans configurations contribute the remaining 38%. This is comparable to recent Raman spectroscopy studies by Chen and co-workers which showed that the gauche configurations in C-C-O-H contribute 67% [17]. The same authors also obtained 63% using molecular dynamics calculations.…”

Section: Conformer Distribution In Pure Alcohols and In Mixturessupporting

confidence: 89%

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Investigation of Alcohol Conformer Distribution and Hydrogen Bonding in (2,2′-Difurylmethane + n-propanol or n-butanol) Binary Mixtures Using Molecular Dynamics Simulations

Kgagodi

Mbaiwa

2019

Chemistry Africa

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Molecular dynamics simulations of 2,2′-difurylmethane (DFM)/n-propanol and DFM/n-butanol binary liquid mixture have been performed using the optimized potentials for liquids simulations all-atom. The density and excess molar volume were computed with DFM mole fraction ranging from 0 to 1. There is excellent agreement between the calculated and experimental density in the entire DFM composition range. Excess molar volume is negative and positive in the lower and higher mole fraction of DFM respectively, which is in accord with the experimental data (Mokate and Ddamba in

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Section: Conformer Distribution In Pure Alcohols and In Mixturessupporting

confidence: 89%

“…Visuals of the five n-propanol conformers and fourteen n-butanol conformers can be found in Ref. [17] supporting information. The relative amounts of the conformers in equilibrium systems were calculated by integrating the appropriate dihedral distribution functions.…”

Section: Conformer Distribution In Pure Alcohols and In Mixturesmentioning

confidence: 99%

Investigation of Alcohol Conformer Distribution and Hydrogen Bonding in (2,2′-Difurylmethane + n-propanol or n-butanol) Binary Mixtures Using Molecular Dynamics Simulations

Kgagodi

Mbaiwa

2019

Chemistry Africa

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“…The Raman spectrometer used in this study has been described in detail previously . In brief, a CW laser (Coherent, 532 nm) with a power of 4 W was employed as the excitation light.…”

Section: Methodsmentioning

confidence: 99%

Amyloid formation kinetics of hen egg white lysozyme under heat and acidic conditions revealed by Raman spectroscopy

Xing

Fan

Chen

et al. 2019

J Raman Spectroscopy

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Amyloid fibrillation of proteins is a hallmark of neurodegenerative disease, accompanied by the formation of the organized cross‐β cores. This conformational transformation is considered to be related to the toxicity underlying the pathogenic mechanism. However, the exact conformational transformation kinetics of amyloid fibrillation are not fully understood. Herein, Raman spectroscopy was used to detect the transformation in the molecular structure of hen egg white lysozyme during amyloid formation under heat and acidic conditions (pH 2.0 and 65°C). The overall kinetics of the hen egg white lysozyme conformational change were investigated by analyzing five characteristic spectral fingerprints. The two N–Cα–C stretching bands at 899 and 935 cm−1 and the amide I band (at 1,640–1,680 cm−1) correlated to the lysozyme skeleton structure, whereas the band of the Phe amino acid group in side chains at 1,003 cm−1 and the two Trp residue bands at 760 and 1,340–1,360 cm−1 were associated with the tertiary structure. Based on these results, a four‐stage step‐by‐step transformation mechanism is first proposed to describe the exact kinetics of lysozyme amyloid fibrillation under heat and acidic conditions. This provides necessary information for physiologists to artificially control the amyloid formation of neurodegenerative disease patients.

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“…[49][50][51][52] The setup was described briefly here. A cw laser (Coherent, Verdi V5, 532 nm) with 4.0 W power was used to excite the solutions.…”

Section: Experimental Section and MD Simulationsmentioning

confidence: 99%

Ratiometric detection of Raman hydration shell spectra

Wang

Zhu

Lin

et al. 2016

J. Raman Spectrosc.

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The micro-structure of hydration shell of solute in water is significant for understanding the properties of aqueous solutions. However the spectra of hydration shell are difficult to be obtained. Herein, a novel Raman ratio spectra, which is obtained through dividing the Raman spectra of aqueous solutions from the spectrum of water, was applied to deduce the spectra of hydration shell of organic (acetone-D6) and inorganic compounds (NaNO 3 , NaSCN, NaClO 4 , Na 2 SO 4 , NaCl) in water. Those spectra of the hydration shell were employed to study the micro-structures of the first hydration shells of anions, the number of water molecules in the first hydration shell of free anions and acetone-D6, and the aggregation behavior of ions in the concentrated aqueous NaNO 3 . The number of water molecules in the hydration shell was supported by our molecular dynamic simulations. The Raman ratio spectra can be widely employed to obtain the spectra of the first hydration shell, and it is helpful to understand the micro-structure of aqueous solutions.

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Identification of Alcohol Conformers by Raman Spectra in the C–H Stretching Region

Cited by 47 publications

References 50 publications

Investigation of Alcohol Conformer Distribution and Hydrogen Bonding in (2,2′-Difurylmethane + n-propanol or n-butanol) Binary Mixtures Using Molecular Dynamics Simulations

Investigation of Alcohol Conformer Distribution and Hydrogen Bonding in (2,2′-Difurylmethane + n-propanol or n-butanol) Binary Mixtures Using Molecular Dynamics Simulations

Amyloid formation kinetics of hen egg white lysozyme under heat and acidic conditions revealed by Raman spectroscopy

Ratiometric detection of Raman hydration shell spectra

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