A study of the conformational isomerism of 1-iodobutane by high resolution rotational spectroscopy

Arsenault, Eric A.; Obenchain, Daniel A.; Blake, Thomas A.; Cooke, S. A.; Novick, Stewart E.

doi:10.1016/j.jms.2017.03.014

A study of the conformational isomerism of 1-iodobutane by high resolution rotational spectroscopy

Journal Article · Mon May 01 00:00:00 EDT 2017 · Journal of Molecular Spectroscopy

DOI:https://doi.org/10.1016/j.jms.2017.03.014· OSTI ID:1371963

Arsenault, Eric A.; Obenchain, Daniel A.; Blake, Thomas A.; Cooke, S. A.; Novick, Stewart E.

The first microwave study of 1-iodobutane, performed by Steinmetz et al.in 1977) led to the determination of the B + C parameter for the anti-antiand gauche-anti-conformers. Nearly 40 years later, this reinvestigation of 1- iodobutane, by high-resolution microwave spectroscopy, led to the determination of rotational constants, centrifugal distortion constants, nuclear quadrupole coupling constants (NQCCs), and nuclear-sp rotation constants belonging to both of the two previously mentioned conformers, in addition to the gauche gauche-conformer, which was observed in this frequency regime for the first time. Comparisons between the three conformers of 1-iodobutanc and other iodo- and bromoalkanes are made, specifically through an analysis of the nuclear quadrupole coupling constants belonging to the iodine and bromine atoms in the respective chemical environments.

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1371963

Report Number(s):: PNNL-SA-123377

Journal Information:: Journal of Molecular Spectroscopy, Journal Name: Journal of Molecular Spectroscopy Journal Issue: C Vol. 335; ISSN 0022-2852

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

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Cited By (2)

Automated assignment of rotational spectra using artificial neural networks Zaleski, Daniel P.; Prozument, Kirill The Journal of Chemical Physics, Vol. 149, Issue 10 https://doi.org/10.1063/1.5037715	journal	September 2018
Automated Assignment of Rotational Spectra Using Artificial Neural Networks Zaleski, Daniel; Prozument, Kirill Proceedings of the 73rd International Symposium on Molecular Spectroscopy https://doi.org/10.15278/isms.2018.th01	conference	June 2018

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
FTMW
conformations
haloalkane
iodine
nuclear quadrupole coupling tensor
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A study of the conformational isomerism of 1-iodobutane by high resolution rotational spectroscopy

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