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

Willis, Eric

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

Description

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)

Date of Ingest

• 2014-09-17T16:55:59Z
• 2015-04-14T18:41:05Z

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

Genre of Resource

Conference Paper / Presentation

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/

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