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Observed bands in Raman and infrared spectra of 1, 3- dioxolane and their assignments

Mohaček Grošev, Vlasta; Furić, Krešimir; Ivanković, Hrvoje (2013) Observed bands in Raman and infrared spectra of 1, 3- dioxolane and their assignments. Vibrational Spectroscopy, 64 . pp. 101-107. ISSN 0924-2031

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Abstract

We present a Raman study of liquid and polycrystalline dioxolane, together with data for a solid dioxolane/argon film. Observed bands are assigned to the bent conformer on the basis of ab initio calculated vibrations, accompanied with potential energy distribution. Two internal modes were calculated at 658 and 720 cm(-1) for the bent form. These were observed at 665 and 722 cm(-1) in liquid, and split into four bands (at 694, 697, 725, and 728 cm(-1)) in the crystal at 10K. In the solid dioxolane/argon film an additional band appears at 705 cm(-1) (between the bands at 675 and 726 cm(-1)). A search for an additional dioxolane conformer trapped in argon was undertaken by performing molecular dynamics simulations of dioxolane/argon solid film and averaging overall molecular conformations. The resulting conformation did not correspond to an energy minimum, but indicated that changes of only a few degrees in dihedral angles could shift ring deformation and O-C-O bending modes for more than 10 cm(-1). Differential scanning calorimetric measurements gave evidence of solidification upon cooling at 146 K, and two phase changes on heating (one at 158.3K, and a melting transition at 180.3 K). Further study is required on the hysteresis effect in the temperature behavior of dioxolane, and on the nature of the intermediate solid phase.

Item Type: Article
Additional Information: NOTICE: this is the author’s version of a work that was accepted for publication in Vibrational Spectroscopy. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Vibrational Spectroscopy, 64, January 2013. DOI: 10.1016/j.vibspec.2012.11.007
Uncontrolled Keywords: Dioxolane; Dioxolane/argon solid film; Vibrational assignment; Raman; Infrared; Crystal; Pseudorotation; ring compounds; crystal-structure; pseudorotation; tetrahydrofuran; cyclopentane; nonplanarity
Subjects: NATURAL SCIENCES > Chemistry
NATURAL SCIENCES > Chemistry > Physical Chemistry
NATURAL SCIENCES > Chemistry > Analytic Chemistry
Divisions: Division of Materials Physics
Projects:
Project titleProject leaderProject codeProject type
Biokeramički, polimerni i kompozitni nanostrukturirani materijali[107251] Hrvoje Ivanković125-1252970-3005MZOS
Fizika i primjena nanostruktura i volumne tvari[135746] Mile Ivanda098-0982904-2898MZOS
Depositing User: Vlasta Mohaček Grošev
Date Deposited: 08 Jan 2014 12:03
Last Modified: 16 Jan 2015 09:40
URI: http://fulir.irb.hr/id/eprint/1241
DOI: 10.1016/j.vibspec.2012.11.007

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