A comparison of the molecular structures of C4H9OCH3, C4H9SCH3, C5H11OCH3, AND C5H11SCH3 using microwave spectroscopy

Cooke, S.A.

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https://hdl.handle.net/2142/96941 Copy

Description

Title

A comparison of the molecular structures of C4H9OCH3, C4H9SCH3, C5H11OCH3, AND C5H11SCH3 using microwave spectroscopy

Author(s)

Cooke, S.A.

Contributor(s)

• Holmes, Tara
• Ogulnick, Jonathan
• Grubbs, G.S., II
• Choi, Yoon Jeong
• Betancur, Juan
• Long, Brittany E.

Issue Date

2017-06-20

Keyword(s)

• Large amplitude motions
• Internal rotation

Date of Ingest

• 2017-07-27T20:15:19Z
• 2018-01-29T23:02:07Z

Abstract

Pure rotational spectra of the title molecules have been recorded using chirped pulse Fourier transform microwave spectroscopy. Under our experimental conditions only one conformer has been observed for each of the four compounds. These conformers have torsional angles of CXCC = 180$^o$, XCCC = 60$^o$, CCCC = 180$^o$, and, for the C$_5$H$_{11}$-X-CH$_3$ species, CCCC$_{rm{Methyl}}$ = 180$^o$. These angles correspond to anti-gauche-anti conformations for the butyl methyl ether/thioether species, and anti-gauche-anti-anti conformations for the pentyl methyl ether/thioether species. Splittings due to the internal rotation of the X-CH$_3$ group are observed in both butyl species but are not observed in the pentyl species. The barrier to the X-CH$_3$ internal rotation has been investigated through spectral analyses and quantum chemical calculations. The differences in the internal rotation barrier between the ethers and thioethers will be discussed and will further be compared to the barriers obtained for similar molecules.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Genre of Resource

Conference Paper / Presentation

Language

eng

Permalink

http://hdl.handle.net/2142/96941

DOI

https://doi.org/10.15278/isms.2017.TI10

Copyright and License Information

Copyright 2017 S.A. Cooke

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