Regensburg 2016 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 28: Poster: Computational Physics of Soft Matter
CPP 28.5: Poster
Dienstag, 8. März 2016, 18:15–21:00, Poster B2
FT-IR matrix isolation and theoretical study of tetrahydrofuran pseudorotation — •Joanna Lach1, Justinas Ceponkus1, Valdas Sablinskas1, and Pawel Rodziewicz2 — 1Faculty of Physics, Vilnius University, Lithuania — 2Institute of Chemistry, University of Bialystok, Poland
Tetrahydrofuran (THF) is an organic heterocyclic compound, used as an efficient solvent in multifunctional carbon-based nanomaterials e. g. carbon nanotubes. To investigate the interplay between nanomaterial and THF the exact conformation of the solvent should be analyzed in detail. The conformational diversity of the THF molecule is determined by two conformations (Cs envelope, C2 twisted) with the energy barrier of 1.77 kJ/mol.
In this work matrix isolation infrared absorption spectroscopy was used to study the conformational diversity of the THF molecule at low temperatures. The recorded FT-IR spectra show that at 9 K only one THF conformer is trapped in N2 matrix, so the pseudorotation is not observed. After heating of the matrix to 25 K additional bands in the IR spectra were observed, what indicates the presence of the second conformer. The dynamics of the model THF/N2 system and the structural rearrangements between its local and global minima have been studied at finite temperature by Car-Parrinello molecular dynamics (CP-MD) simulations.