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Vibrational dynamics of 1,3-propanediol in liquid, polycrystalline and glassy states: a Raman spectroscopic study

Mohaček Grošev, Vlasta; Baran, Nikola (2020) Vibrational dynamics of 1,3-propanediol in liquid, polycrystalline and glassy states: a Raman spectroscopic study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 226 (5). ISSN 1386-1425

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Vibrational transitions of 1,3-propanediol in liquid and crystal phases are assigned on the basis of Raman and infrared spectra of liquid and low temperature (295 K – 10K) Raman spectra which are presented here for the first time. In the crystal, there are four molecules per unit cell, each having a gGGg' conformation. The vibrations for the P21/n crystal phase having four molecules in the unit cell are obtained by an ab initio calculation using CRYSTAL09 program, and are in good agreement with the observed Raman bands. Observed bands in Raman spectrum of liquid are in proximity of those observed for crystal phase, and it is tempting to assign them as belonging mainly to gGGg' conformer. However, quantum chemical ab initio calculations provide basis to ascertain that tGG'g and tGGt are two conformers having lowest energy at the B3LYP/6-31++G(d,p) level of theory. Several bands that disappear from Raman spectrum of liquid on solidification (384, 872 and 1040 cm-1) could give an insight into the nature of conformers present in liquid. Since the closest calculated vibrations are 386 cm-1 for tGG'g and 1043 cm-1 for tGG't conformer, we conclude that all three conformers: tGG'g, tGGt and gGGg', are present in the liquid.

Item Type: Article
Uncontrolled Keywords: low temperature Raman spectroscopy; normal modes; CRYSTAL09; phonons; conformational analysis; renewable polymers
Divisions: Division of Materials Physics
Project titleProject leaderProject codeProject type
Znanstveni centar izvrsnosti za napredne materijale i senzore Centre of Excellence for Advanced Materials and Sensing DevicesMile IvandaKK.
Depositing User: Vlasta Mohaček Grošev
Date Deposited: 20 Oct 2020 12:23
DOI: 10.1016/j.saa.2019.117567

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