Microwave determination of the structure of the Cs conformation of dipropyl ether

Kimberley J. Grant; A. R.Hight Walker; Stewart E. Novick; Robert K. Bohn; Lou Qi; Timothy Wheeler; James M. LoBue; Mohammad A. Al-Laham

doi:10.1021/j100129a010

Microwave determination of the structure of the C_s conformation of dipropyl ether

Kimberley J. Grant, A. R.Hight Walker, Stewart E. Novick, Robert K. Bohn, Lou Qi, Timothy Wheeler, James M. LoBue, Mohammad A. Al-Laham

Emeriti, Retired, & In Memoriam (COSM)

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Abstract

Microwave spectroscopyof dipropyl ether has been performed by supersonic jet molecular beam electric resonance spectroscopy and by molecular beam pulsed-jet Fourier transform spectroscopy. Calculations suggest that there are four distinct conformations of dipropyl ether that have energies within 0.5 kcal/mol of each other and have geometries of C_2ν, C₂, C_s, and C₁ symmetry. The geometry of the Cs conformation has been determined. The rotational constants of this conformation are A = 4793.6393(5) MHz, B = 1242.5098(3) MHz, C = 1053.3520(2) MHz, δ_J = 0.117(6) kHz, δ_K = 1.25(5) kHz, Δ_JK = -2.807(7) kHz, Δ_J = 0.448(2) kHz, and Δ_K = 11.57(3) kHz. The outer torsion angles (the O-C-C-C angles) are approximately 65°. Unassigned transitions in the microwave spectrum suggest that more than one additional conformation is present in both CW and pulsed molecular jets.

Original language	English
Pages (from-to)	6979-6982
Number of pages	4
Journal	Journal of Physical Chemistry
Volume	97
Issue number	27
DOIs	https://doi.org/10.1021/j100129a010
State	Published - 1993

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title = "Microwave determination of the structure of the Cs conformation of dipropyl ether",

abstract = "Microwave spectroscopyof dipropyl ether has been performed by supersonic jet molecular beam electric resonance spectroscopy and by molecular beam pulsed-jet Fourier transform spectroscopy. Calculations suggest that there are four distinct conformations of dipropyl ether that have energies within 0.5 kcal/mol of each other and have geometries of C2ν, C2, Cs, and C1 symmetry. The geometry of the Cs conformation has been determined. The rotational constants of this conformation are A = 4793.6393(5) MHz, B = 1242.5098(3) MHz, C = 1053.3520(2) MHz, δJ = 0.117(6) kHz, δK = 1.25(5) kHz, ΔJK = -2.807(7) kHz, ΔJ = 0.448(2) kHz, and ΔK = 11.57(3) kHz. The outer torsion angles (the O-C-C-C angles) are approximately 65°. Unassigned transitions in the microwave spectrum suggest that more than one additional conformation is present in both CW and pulsed molecular jets.",

author = "Grant, {Kimberley J.} and Walker, {A. R.Hight} and Novick, {Stewart E.} and Bohn, {Robert K.} and Lou Qi and Timothy Wheeler and LoBue, {James M.} and Al-Laham, {Mohammad A.}",

year = "1993",

doi = "10.1021/j100129a010",

language = "English",

volume = "97",

pages = "6979--6982",

journal = "Journal of Physical Chemistry",

issn = "0022-3654",

publisher = "American Chemical Society",

number = "27",

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TY - JOUR

T1 - Microwave determination of the structure of the Cs conformation of dipropyl ether

AU - Grant, Kimberley J.

AU - Walker, A. R.Hight

AU - Novick, Stewart E.

AU - Bohn, Robert K.

AU - Qi, Lou

AU - Wheeler, Timothy

AU - LoBue, James M.

AU - Al-Laham, Mohammad A.

PY - 1993

Y1 - 1993

N2 - Microwave spectroscopyof dipropyl ether has been performed by supersonic jet molecular beam electric resonance spectroscopy and by molecular beam pulsed-jet Fourier transform spectroscopy. Calculations suggest that there are four distinct conformations of dipropyl ether that have energies within 0.5 kcal/mol of each other and have geometries of C2ν, C2, Cs, and C1 symmetry. The geometry of the Cs conformation has been determined. The rotational constants of this conformation are A = 4793.6393(5) MHz, B = 1242.5098(3) MHz, C = 1053.3520(2) MHz, δJ = 0.117(6) kHz, δK = 1.25(5) kHz, ΔJK = -2.807(7) kHz, ΔJ = 0.448(2) kHz, and ΔK = 11.57(3) kHz. The outer torsion angles (the O-C-C-C angles) are approximately 65°. Unassigned transitions in the microwave spectrum suggest that more than one additional conformation is present in both CW and pulsed molecular jets.

AB - Microwave spectroscopyof dipropyl ether has been performed by supersonic jet molecular beam electric resonance spectroscopy and by molecular beam pulsed-jet Fourier transform spectroscopy. Calculations suggest that there are four distinct conformations of dipropyl ether that have energies within 0.5 kcal/mol of each other and have geometries of C2ν, C2, Cs, and C1 symmetry. The geometry of the Cs conformation has been determined. The rotational constants of this conformation are A = 4793.6393(5) MHz, B = 1242.5098(3) MHz, C = 1053.3520(2) MHz, δJ = 0.117(6) kHz, δK = 1.25(5) kHz, ΔJK = -2.807(7) kHz, ΔJ = 0.448(2) kHz, and ΔK = 11.57(3) kHz. The outer torsion angles (the O-C-C-C angles) are approximately 65°. Unassigned transitions in the microwave spectrum suggest that more than one additional conformation is present in both CW and pulsed molecular jets.

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U2 - 10.1021/j100129a010

DO - 10.1021/j100129a010

M3 - Article

AN - SCOPUS:0346697318

SN - 0022-3654

VL - 97

SP - 6979

EP - 6982

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

IS - 27

ER -

Microwave determination of the structure of the C_s conformation of dipropyl ether

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