First high-resolution infrared spectra of 2–13C-propane: Analyses of the ν26 (B2) c-type and ν9 (A1) b-type bands

Stephen J. Daunt; Robert Grzywacz; Colin M. Western; Walter J. Lafferty; Jean-Marie Flaud; Brant E. Billinghurst; Richard Hutchings

doi:10.1016/j.molstruc.2020.127851

First high-resolution infrared spectra of 2–13C-propane: Analyses of the ν26 (B2) c-type and ν9 (A1) b-type bands

Stephen J. Daunt^*, Robert Grzywacz, Colin M. Western^*, Walter J. Lafferty, Jean-Marie Flaud, Brant E. Billinghurst, Richard Hutchings

^*Corresponding author for this work

School of Chemistry

Research output: Contribution to journal › Article (Academic Journal) › peer-review

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Abstract

This paper presents the first high resolution (Δν = 0.00096 cm−1) IR investigation of 2–13C-propane. Spectra of the ν9(A1) CCC skeletal bending mode near 336.767 cm−1 (a b-type band) and the ν26(B2) methylene (CH2) rocking mode near 746.614 cm−1 (a c-type band) were recorded at the Canadian Light Source (CLS) synchrotron. The spectra were assigned both traditionally and with the aid of the pgopher program. As only limited microwave data are available for this molecule the present data was used to determine a new set of ground state constants that included centrifugal distortion terms. Upper state constants for both bands have been determined that provide a good simulation of the spectra. The analysis also included the strong a-type Coriolis resonance between the ν26 and 2ν9 states that causes strong perturbation-allowed transitions to appear in the spectrum. Lines of the 2ν9-ν9 hot band were also assigned and included in our analysis of the bending region. This data will be useful in identifying isotopic propane lines in Titan and other astrophysical objects.

Original language	English
Article number	127851
Number of pages	10
Journal	Journal of Molecular Structure
Volume	1209
Early online date	19 Feb 2020
DOIs	https://doi.org/10.1016/j.molstruc.2020.127851
Publication status	Published - 5 Jun 2020

Keywords

High resolution IR
Propane isotopologues
Vibration-rotaional spectra
Ground state rotational constants
CLS synchrotron spectra
PGOPHER
Vibration-rotation resonances

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10.1016/j.molstruc.2020.127851

AcceptedManuscript
This is the author accepted manuscript (AAM). The final published version (version of record) is available online via Elsevier at https://www.sciencedirect.com/science/article/pii/S0022286020301757?via%3Dihub. Please refer to any applicable terms of use of the publisher.
Accepted author manuscript, 2.86 MBLicence: CC BY-NC-ND

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First High Resolution Infrared Spectra of 2-13C-Propane
Western, C. (Creator), Daunt, S. J. (Contributor), Grzywacz, R. (Contributor), Lafferty, W. J. (Contributor), Flaud, J.-M. (Contributor), Billinghurst, B. E. (Contributor) & Hutchings, R. (Contributor), University of Bristol, 27 Jan 2020
DOI: 10.5523/bris.2igd3g8p8hvzj2coa2agm0cocd, http://data.bris.ac.uk/data/dataset/2igd3g8p8hvzj2coa2agm0cocd
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@article{49f2f0cdfd344527896b40fbddc348cb,

title = "First high-resolution infrared spectra of 2–13C-propane: Analyses of the ν26 (B2) c-type and ν9 (A1) b-type bands",

abstract = "This paper presents the first high resolution (Δν = 0.00096 cm−1) IR investigation of 2–13C-propane. Spectra of the ν9(A1) CCC skeletal bending mode near 336.767 cm−1 (a b-type band) and the ν26(B2) methylene (CH2) rocking mode near 746.614 cm−1 (a c-type band) were recorded at the Canadian Light Source (CLS) synchrotron. The spectra were assigned both traditionally and with the aid of the pgopher program. As only limited microwave data are available for this molecule the present data was used to determine a new set of ground state constants that included centrifugal distortion terms. Upper state constants for both bands have been determined that provide a good simulation of the spectra. The analysis also included the strong a-type Coriolis resonance between the ν26 and 2ν9 states that causes strong perturbation-allowed transitions to appear in the spectrum. Lines of the 2ν9-ν9 hot band were also assigned and included in our analysis of the bending region. This data will be useful in identifying isotopic propane lines in Titan and other astrophysical objects.",

keywords = "High resolution IR, Propane isotopologues, Vibration-rotaional spectra, Ground state rotational constants, CLS synchrotron spectra, PGOPHER, Vibration-rotation resonances",

author = "Daunt, {Stephen J.} and Robert Grzywacz and Western, {Colin M.} and Lafferty, {Walter J.} and Jean-Marie Flaud and Billinghurst, {Brant E.} and Richard Hutchings",

year = "2020",

month = jun,

day = "5",

doi = "10.1016/j.molstruc.2020.127851",

language = "English",

volume = "1209",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - First high-resolution infrared spectra of 2–13C-propane

T2 - Analyses of the ν26 (B2) c-type and ν9 (A1) b-type bands

AU - Daunt, Stephen J.

AU - Grzywacz, Robert

AU - Western, Colin M.

AU - Lafferty, Walter J.

AU - Flaud, Jean-Marie

AU - Billinghurst, Brant E.

AU - Hutchings, Richard

PY - 2020/6/5

Y1 - 2020/6/5

N2 - This paper presents the first high resolution (Δν = 0.00096 cm−1) IR investigation of 2–13C-propane. Spectra of the ν9(A1) CCC skeletal bending mode near 336.767 cm−1 (a b-type band) and the ν26(B2) methylene (CH2) rocking mode near 746.614 cm−1 (a c-type band) were recorded at the Canadian Light Source (CLS) synchrotron. The spectra were assigned both traditionally and with the aid of the pgopher program. As only limited microwave data are available for this molecule the present data was used to determine a new set of ground state constants that included centrifugal distortion terms. Upper state constants for both bands have been determined that provide a good simulation of the spectra. The analysis also included the strong a-type Coriolis resonance between the ν26 and 2ν9 states that causes strong perturbation-allowed transitions to appear in the spectrum. Lines of the 2ν9-ν9 hot band were also assigned and included in our analysis of the bending region. This data will be useful in identifying isotopic propane lines in Titan and other astrophysical objects.

AB - This paper presents the first high resolution (Δν = 0.00096 cm−1) IR investigation of 2–13C-propane. Spectra of the ν9(A1) CCC skeletal bending mode near 336.767 cm−1 (a b-type band) and the ν26(B2) methylene (CH2) rocking mode near 746.614 cm−1 (a c-type band) were recorded at the Canadian Light Source (CLS) synchrotron. The spectra were assigned both traditionally and with the aid of the pgopher program. As only limited microwave data are available for this molecule the present data was used to determine a new set of ground state constants that included centrifugal distortion terms. Upper state constants for both bands have been determined that provide a good simulation of the spectra. The analysis also included the strong a-type Coriolis resonance between the ν26 and 2ν9 states that causes strong perturbation-allowed transitions to appear in the spectrum. Lines of the 2ν9-ν9 hot band were also assigned and included in our analysis of the bending region. This data will be useful in identifying isotopic propane lines in Titan and other astrophysical objects.

KW - High resolution IR

KW - Propane isotopologues

KW - Vibration-rotaional spectra

KW - Ground state rotational constants

KW - CLS synchrotron spectra

KW - PGOPHER

KW - Vibration-rotation resonances

U2 - 10.1016/j.molstruc.2020.127851

DO - 10.1016/j.molstruc.2020.127851

M3 - Article (Academic Journal)

SN - 0022-2860

VL - 1209

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

M1 - 127851

ER -

First high-resolution infrared spectra of 2–13C-propane: Analyses of the ν26 (B2) c-type and ν9 (A1) b-type bands

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First High Resolution Infrared Spectra of 2-13C-Propane

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