2020
DOI: 10.1016/j.saa.2019.117567
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Vibrational dynamics of 1,3-propanediol in liquid, polycrystalline and glassy states: A Raman spectroscopic study

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Cited by 4 publications
(9 citation statements)
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“…Otherwise, deviations from experimental data can be spuriously attributed to inappropriate nonbonded parameters instead of inaccurate populations of the different conformations. In the vapor phase, the gauche conformation is almost exclusively populated, while in the liquid phase, the trans conformation is observed about 20% of the time as inferred from infrared, NMR, , and Raman spectroscopy as well as from ab initio molecular dynamics (MD) simulations. For 1,3-propanediol, referred to as propanediol in the following, Raman spectroscopy was carried out , leading to the conclusion that three different conformers are present in the solution, i.e., tGG’g, tGGt, and gGGg, where the capital letters G and G ′ refer to positive or negative torsional angle of gauche conformation with respect to the torsion around one or the other C–C bond and small t or g letters refer to trans or gauche conformation for the rotation around C–O bonds …”
Section: Introductionmentioning
confidence: 99%
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“…Otherwise, deviations from experimental data can be spuriously attributed to inappropriate nonbonded parameters instead of inaccurate populations of the different conformations. In the vapor phase, the gauche conformation is almost exclusively populated, while in the liquid phase, the trans conformation is observed about 20% of the time as inferred from infrared, NMR, , and Raman spectroscopy as well as from ab initio molecular dynamics (MD) simulations. For 1,3-propanediol, referred to as propanediol in the following, Raman spectroscopy was carried out , leading to the conclusion that three different conformers are present in the solution, i.e., tGG’g, tGGt, and gGGg, where the capital letters G and G ′ refer to positive or negative torsional angle of gauche conformation with respect to the torsion around one or the other C–C bond and small t or g letters refer to trans or gauche conformation for the rotation around C–O bonds …”
Section: Introductionmentioning
confidence: 99%
“…In the vapor phase, the gauche conformation is almost exclusively populated, 5 while in the liquid phase, the trans conformation is observed about 20% of the time 6−9 as inferred from infrared, 5 NMR, 6,8 and Raman spectroscopy 9 as well as from ab initio molecular dynamics (MD) simulations. 7−9 For 1,3-propanediol, referred to as propanediol in the following, Raman spectroscopy was carried out 10,11 leading to the conclusion that three different conformers are present in the solution, i.e., tGG'g, tGGt, and gGGg, where the capital letters G and G′ refer to positive or negative torsional angle of gauche conformation with respect to the torsion around one or the other C−C bond and small t or g letters refer to trans or gauche conformation for the rotation around C−O bonds. 11 Some classical transferable force fields such as the transferable potentials for phase equilibria (TraPPE) 12 or the transferable anisotropic Mie (TAMie) force field 13 usually exclude 1−4-nonbonded interactions from the evaluation of the potential energy which does not allow capturing of the conformational properties of short diols.…”
Section: ■ Introductionmentioning
confidence: 99%
“…ILA 4:1 Raman spectral signals in the high-wavenumber region (500–3520 cm –1 ) show little variation with applied potential, with or without addition of IMZ; in the low-wavenumber region (200–500 cm –1 ), they show a regular evolution with an increase in potential (Figure a) . For ILA 4:1 , the strength of two peaks (at 197 and 265 cm –1 ) corresponding to the bending vibration of the C–C–O skeleton in PDO decreases practically linearly when the potential is increased from 0.2 to 0.7 V (the top half of Figure b), demonstrating the orientation and alignment responses of PDO in the solvated sheath at the electrode interface. The response is closely related to the polarization charges of polar groups in the PDO skeleton.…”
mentioning
confidence: 97%
“…With an increase in the molar ratio of PDO from 4:1 to 8:1, clear solutions of ILA 4:1 , ILA 6:1 , and ILA 8:1 could be formed under the same heating conditions (Figure 1a). The components' characteristic peaks of C−C (850 cm −1 , 872 cm −1 ) in PDO and C−N (717 cm −1 ) and C−H (3032 cm −1 ) in ChCl coexist in ILA 4:1 , ILA 6:1 , and ILA 8:1 (Figure S1a), 37,38 indicating the formation of ILAs due to H-bond interaction at 3000−3600 cm −1 ; the O−H vibrations in Raman spectra can be divided into three parts: strong H-bonds, weak H-bonds, and non-H-bonds. 34,39−41 In our case, the position of the strong H-bonds in ChCl and PDO shifts to higher and lower wavenumbers, respectively (Figure S1b), confirming the variation of the chemical environment of H-bonds in ILAs.…”
mentioning
confidence: 99%
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