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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.
Subject(s):Structure determination
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.
Issue Date:6/20/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/97019
DOI:10.15278/isms.2017.TC02
Date Available in IDEALS:2017-07-27


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