Correlations among the Raman spectra and the conformational compositions of ethylene glycol, 1,2- and 1,3-propylene glycols

Kuzmin, V.V.; Novikov, V.S.; Sagitova, E.A.; Ustynyuk, L. Yu.; Prokhorov, K. A.; Ivchenko, Pavel V.; Nikolaeva, G. Yu.

doi:10.1016/j.molstruc.2021.130847

Cited by 13 publications

(8 citation statements)

References 57 publications

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“…In the liquid phase, at least three different conformers are present, i.e., tGG’g, tGGt, and gGGg . Other authors conclude that at least gGG’g and g G ′Gt conformations should be considered to interpret the experimental spectrum Figures S5 and S6 show the dihedral-angle distributions for the OCCC and HOCC angle sampled at different state points.…”

Section: Resultsmentioning

confidence: 99%

“…Propanediol has been extensively studied by quantum chemical calculations in the gas phase 63,84−86 as well as Raman spectroscopy. 10,11,87 In the gas phase, lowest-energy conformers have gauche OCCC arrangements showing that conformational trends in ethanediol are maintained in propanediol. In the liquid phase, at least three different conformers are present, i.e., tGG'g, tGGt, and gGGg.…”

Section: The Journal Ofmentioning

confidence: 99%

“…11 Other authors conclude that at least gGG'g and gG′Gt conformations should be considered to interpret the experimental spectrum. 10 Figures S5 and S6 show the dihedral-angle distributions for the OCCC and HOCC angle sampled at different state points. The distributions for the HOCC angle are very similar to those obtained for ethanediol.…”

Section: The Journal Ofmentioning

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%

“…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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Transferable Anisotropic Mie Potential Force Field for Alkanediols

Fleck,

Darouich,

Hansen

et al. 2024

J. Phys. Chem. B

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The development of force fields for polyfunctional molecules, such as alkanediols, requires a careful account of different average intramolecular conformations for gas states compared to dense liquid states, where intra-and intermolecular hydrogen bonds compete. In the present work, the transferable anisotropic Mie (TAMie) potential is extended to 1,n-alkanediols. Using the convention that intramolecular nonbonded interactions up to and including the third neighbor are excluded, all force field parameters developed previously for 1-alcohols were transferred to 1,5-pentanediol and beyond, with good agreement with experimental phase equilibrium data. To obtain trans−gauche ratios of 1,2ethanediol and 1,3-propanediol that are consistent with experimental results, the propensities for intra-and intermolecular hydrogen bonds had to be balanced. This was achieved by parameterizing the intramolecular dihedral energy functions governing the O−C−C−O and O−C−C−C angles while intramolecular charge−charge interactions were active. All partial charges belonging to a functional group are collected in a charge group and all interactions among two charge groups are evaluated even if they are separated by less than three bonds. With this approach, it is possible to apply the nonbonded parameters from 1-alcohols to alkanediols without further refinement. The agreement with experimental phase equilibrium and shear viscosity data is of similar quality as for the 1-alcohols and the trans−gauche ratio agrees with literature results from spectroscopic measurements and ab initio calculations.

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Section: Resultsmentioning

confidence: 99%

Section: The Journal Ofmentioning

confidence: 99%