University of Illinois Urbana-Champaign

Conformational studies of 1-octyne from rotational spectroscopy

Melchreit, Robert

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977321.pptx

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https://hdl.handle.net/2142/97019

Description

Title
Conformational studies of 1-octyne from rotational spectroscopy
Author(s)
Melchreit, Robert
Contributor(s)
  • Novick, Stewart E.
  • Cooke, S.A.
  • Obenchain, Daniel A.
  • Maturo, Mark P.
Issue Date
2017-06-20
Keyword(s)
Structure determination
Date of Ingest
  • 2017-07-27T20:15:32Z
  • 2018-01-29T23:06:04Z
Abstract
Alkanes of the form chem{CH_3(CH_2)_nCH_3} generally favor ground state geometries that have co-planar carbon atoms. In this study, we have looked at a long chain hydrocarbon with a terminal carbon-carbon triple bond, emph{viz}., 1-octyne. Guided by the results of the 1-hexyne studies,footnote{Atticks, K.; Bohn, R. K.; Michaels H. H. Int’l J. of Quantum Chem. 2001, 85, 514-519; Utzat, K.; Bohn, R. K.; Michaels H. H. J. Mol. Struct. 2007, 841, 22-27} three possible low energy conformers were studied which we reference as anti-anti (AA, straight chain), anti-gauche (AG, terminal methyl group is gauche), and gauche-anti (GA, ethyl group is gauche). An initial broadband chirp-pulse was performed between 7-13 GHz and a total of sixty-eight transitions were fit. Additional measurements on a Balle Flygare cavity instrument yielded an additional seventy-three lines belonging to three of the conformers. Transitions for all 8 of the singly substituted $^{13}$C isotopologues, in natural abundance, have also been observed for the AA conformer. emph{Ab-initio} optimizations at the MP2/6-311++g(2d,2p) level of theory and basis set for these three conformers will be compared to experimental rotational constants. Structure determinations of the AA conformer will also be discussed.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/97019
DOI
https://doi.org/10.15278/isms.2017.TC02
Copyright and License Information
Copyright 2017 Robert Melchreit

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Abstracts & Presentations - 2017 International Symposium on Molecular Spectroscopy PRIMARY