Infrared Spectra And Calculated Binding Energies Of Γ-butyrolactone Dimers And Trimers

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https://hdl.handle.net/2142/51061

Title: Infrared Spectra And Calculated Binding Energies Of Γ-butyrolactone Dimers And Trimers
Author(s): Willis, Eric
Contributor(s): Baumann, Chris
Issue Date: 2014-06-19
Keyword(s): Matrix isolation (and droplets)
Abstract: Infrared spectra for matrix-isolated $\gamma$-butyrolactone and $\gamma$-butyrolactone-\textit{d$_6$} were obtained. The carbonyl stretching mode occurs at 1803 cm$^{-1}$ for the monomer species, 1786 cm$^{-1}$ for the dimer species, and 1774 cm$^{-1}$ for the trimer species (1797, 1789 and 1770 cm$^{-1}$ for the deuterated isotopomer.) Vibrational frequencies calculated using density functional theory are in agreement with the experimental values. Density functional theory was used to calculate the structures and binding energies of $\gamma$-butyrolactone dimers and trimers. Binding energies of 55-58 kJ mol$^{-1}$ are predicted for the dimer structures. Optimized geometries for stacked and ring trimer structures have been calculated, with predicted binding energies of up to 68 kJ mol$^{-1}$.
Publisher: International Symposium on Molecular Spectroscopy
Type of Resource: text
Language: English
Permalink: http://hdl.handle.net/2142/51061
DOI: https://doi.org/10.15278/isms.2014.RI07
Copyright and License Information: Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/