A molecule with small rotational constants containing an atom with a large nuclear quadrupole moment: The microwave spectrum of trans-1-iodoperfluoropropane

C. T. Dewberry; G. S. Grubbs; S. A. Cooke

doi:10.1016/j.jms.2009.06.008

A molecule with small rotational constants containing an atom with a large nuclear quadrupole moment: The microwave spectrum of trans-1-iodoperfluoropropane

C. T. Dewberry, G. S. Grubbs, S. A. Cooke

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

Using pulsed jet chirped-pulse, and cavity-based Fourier transform microwave spectroscopies over 900 transitions have been recorded for the title molecule in the 1-4 GHz and 8-18 GHz regions. The C₁, C₂ and C₃ carbon-13 species have been observed in natural abundance allowing a substitution structure for the CCC backbone to be determined. Nearly all the transitions observed were either a-type R branches or b-type Q branches. No c-type transitions were observed consistent with only the trans conformer being present under our experimental conditions. The χ_aa, χ_bb, χ_cc and χ_ab components of the iodine nuclear quadrupole coupling tensor have been determined. Of note, several forbidden, Δ J ± 2 transitions, and one Δ J ± 3 transition were observed with quite reasonable intensity. These observations have been rationalized through considerations of near degeneracies between energy levels connected via a large χ_ab value (≈1 GHz).

Original language	English (US)
Pages (from-to)	66-73
Number of pages	8
Journal	Journal of molecular spectroscopy
Volume	257
Issue number	1
DOIs	https://doi.org/10.1016/j.jms.2009.06.008
State	Published - Sep 2009

Bibliographical note

Funding Information:
This work has been supported by a National Science Foundation Chemistry Research Instrumentation and Facilities: Instrument Development (CRIF:ID) award, CHE-0820833, and also a University of North Texas Faculty Research Grant. Calculations were performed on a cluster purchased with funds from NSF CHE-0741936.

Keywords

1-Iodoperfluoropropane
Rotational spectroscopy

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title = "A molecule with small rotational constants containing an atom with a large nuclear quadrupole moment: The microwave spectrum of trans-1-iodoperfluoropropane",

abstract = "Using pulsed jet chirped-pulse, and cavity-based Fourier transform microwave spectroscopies over 900 transitions have been recorded for the title molecule in the 1-4 GHz and 8-18 GHz regions. The C1, C2 and C3 carbon-13 species have been observed in natural abundance allowing a substitution structure for the CCC backbone to be determined. Nearly all the transitions observed were either a-type R branches or b-type Q branches. No c-type transitions were observed consistent with only the trans conformer being present under our experimental conditions. The χaa, χbb, χcc and χab components of the iodine nuclear quadrupole coupling tensor have been determined. Of note, several forbidden, Δ J ± 2 transitions, and one Δ J ± 3 transition were observed with quite reasonable intensity. These observations have been rationalized through considerations of near degeneracies between energy levels connected via a large χab value (≈1 GHz).",

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author = "Dewberry, {C. T.} and Grubbs, {G. S.} and Cooke, {S. A.}",

note = "Funding Information: This work has been supported by a National Science Foundation Chemistry Research Instrumentation and Facilities: Instrument Development (CRIF:ID) award, CHE-0820833, and also a University of North Texas Faculty Research Grant. Calculations were performed on a cluster purchased with funds from NSF CHE-0741936. ",

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AU - Cooke, S. A.

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N2 - Using pulsed jet chirped-pulse, and cavity-based Fourier transform microwave spectroscopies over 900 transitions have been recorded for the title molecule in the 1-4 GHz and 8-18 GHz regions. The C1, C2 and C3 carbon-13 species have been observed in natural abundance allowing a substitution structure for the CCC backbone to be determined. Nearly all the transitions observed were either a-type R branches or b-type Q branches. No c-type transitions were observed consistent with only the trans conformer being present under our experimental conditions. The χaa, χbb, χcc and χab components of the iodine nuclear quadrupole coupling tensor have been determined. Of note, several forbidden, Δ J ± 2 transitions, and one Δ J ± 3 transition were observed with quite reasonable intensity. These observations have been rationalized through considerations of near degeneracies between energy levels connected via a large χab value (≈1 GHz).

AB - Using pulsed jet chirped-pulse, and cavity-based Fourier transform microwave spectroscopies over 900 transitions have been recorded for the title molecule in the 1-4 GHz and 8-18 GHz regions. The C1, C2 and C3 carbon-13 species have been observed in natural abundance allowing a substitution structure for the CCC backbone to be determined. Nearly all the transitions observed were either a-type R branches or b-type Q branches. No c-type transitions were observed consistent with only the trans conformer being present under our experimental conditions. The χaa, χbb, χcc and χab components of the iodine nuclear quadrupole coupling tensor have been determined. Of note, several forbidden, Δ J ± 2 transitions, and one Δ J ± 3 transition were observed with quite reasonable intensity. These observations have been rationalized through considerations of near degeneracies between energy levels connected via a large χab value (≈1 GHz).

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A molecule with small rotational constants containing an atom with a large nuclear quadrupole moment: The microwave spectrum of trans-1-iodoperfluoropropane

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