The microwave spectrum of tert-butyl isocyanate

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • J. U. Grabow
  • N. Heineking
  • W. Stahl

Organisationseinheiten

Externe Organisationen

  • Christian-Albrechts-Universität zu Kiel (CAU)
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Details

OriginalspracheEnglisch
Seiten (von - bis)129-136
Seitenumfang8
FachzeitschriftJournal of molecular spectroscopy
Jahrgang154
Ausgabenummer1
PublikationsstatusVeröffentlicht - Juli 1992

Abstract

The rotational spectrum of tert-butyl isocyanate, (CH3)3C-NCO, has been assigned using pulsed molecular beam microwave Fourier transform spectroscopy. The rotational constants are A = 4572.6 MHz (assumed), B = 1632.948 (15) MHz, C = 1630.493 (14) MHz; the barrier to internal rotation of the tert-butyl group (assumed to constitute a symmetric internal rotor, the NCO group forming the frame) is V3 = 41.510 (15) cm-1, the moment of inertia of the internal top is Iα = 111.388 (4) amu · A ̊2, and the angle between the internal rotor axis and the a-principal inertia axis is θ = 24.169 (3)°. The nitrogen nuclear quadrupole coupling constants are χaa = +2.6376 (4) MHz, χbb = -1.4935 (7) MHz, χcc = -1.1441 (7) MHz, χac = +0.1731 (15) MHz (the molecule has an ac-plane of symmetry). The principal elements of the coupling tensor are χzz = +2.6455 MHz, χxx = -1.4935 MHz, χyy = -1.1520 MHz; the angle between both axis systems is 〈(az) = +2.615° (with the x-axis perpendicular to the symmetry plane).

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The microwave spectrum of tert-butyl isocyanate. / Grabow, J. U.; Heineking, N.; Stahl, W.
in: Journal of molecular spectroscopy, Jahrgang 154, Nr. 1, 07.1992, S. 129-136.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Grabow JU, Heineking N, Stahl W. The microwave spectrum of tert-butyl isocyanate. Journal of molecular spectroscopy. 1992 Jul;154(1):129-136. doi: 10.1016/0022-2852(92)90034-L
Grabow, J. U. ; Heineking, N. ; Stahl, W. / The microwave spectrum of tert-butyl isocyanate. in: Journal of molecular spectroscopy. 1992 ; Jahrgang 154, Nr. 1. S. 129-136.
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abstract = "The rotational spectrum of tert-butyl isocyanate, (CH3)3C-NCO, has been assigned using pulsed molecular beam microwave Fourier transform spectroscopy. The rotational constants are A = 4572.6 MHz (assumed), B = 1632.948 (15) MHz, C = 1630.493 (14) MHz; the barrier to internal rotation of the tert-butyl group (assumed to constitute a symmetric internal rotor, the NCO group forming the frame) is V3 = 41.510 (15) cm-1, the moment of inertia of the internal top is Iα = 111.388 (4) amu · A ̊2, and the angle between the internal rotor axis and the a-principal inertia axis is θ = 24.169 (3)°. The nitrogen nuclear quadrupole coupling constants are χaa = +2.6376 (4) MHz, χbb = -1.4935 (7) MHz, χcc = -1.1441 (7) MHz, χac = +0.1731 (15) MHz (the molecule has an ac-plane of symmetry). The principal elements of the coupling tensor are χzz = +2.6455 MHz, χxx = -1.4935 MHz, χyy = -1.1520 MHz; the angle between both axis systems is 〈(az) = +2.615° (with the x-axis perpendicular to the symmetry plane).",
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T1 - The microwave spectrum of tert-butyl isocyanate

AU - Grabow, J. U.

AU - Heineking, N.

AU - Stahl, W.

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N2 - The rotational spectrum of tert-butyl isocyanate, (CH3)3C-NCO, has been assigned using pulsed molecular beam microwave Fourier transform spectroscopy. The rotational constants are A = 4572.6 MHz (assumed), B = 1632.948 (15) MHz, C = 1630.493 (14) MHz; the barrier to internal rotation of the tert-butyl group (assumed to constitute a symmetric internal rotor, the NCO group forming the frame) is V3 = 41.510 (15) cm-1, the moment of inertia of the internal top is Iα = 111.388 (4) amu · A ̊2, and the angle between the internal rotor axis and the a-principal inertia axis is θ = 24.169 (3)°. The nitrogen nuclear quadrupole coupling constants are χaa = +2.6376 (4) MHz, χbb = -1.4935 (7) MHz, χcc = -1.1441 (7) MHz, χac = +0.1731 (15) MHz (the molecule has an ac-plane of symmetry). The principal elements of the coupling tensor are χzz = +2.6455 MHz, χxx = -1.4935 MHz, χyy = -1.1520 MHz; the angle between both axis systems is 〈(az) = +2.615° (with the x-axis perpendicular to the symmetry plane).

AB - The rotational spectrum of tert-butyl isocyanate, (CH3)3C-NCO, has been assigned using pulsed molecular beam microwave Fourier transform spectroscopy. The rotational constants are A = 4572.6 MHz (assumed), B = 1632.948 (15) MHz, C = 1630.493 (14) MHz; the barrier to internal rotation of the tert-butyl group (assumed to constitute a symmetric internal rotor, the NCO group forming the frame) is V3 = 41.510 (15) cm-1, the moment of inertia of the internal top is Iα = 111.388 (4) amu · A ̊2, and the angle between the internal rotor axis and the a-principal inertia axis is θ = 24.169 (3)°. The nitrogen nuclear quadrupole coupling constants are χaa = +2.6376 (4) MHz, χbb = -1.4935 (7) MHz, χcc = -1.1441 (7) MHz, χac = +0.1731 (15) MHz (the molecule has an ac-plane of symmetry). The principal elements of the coupling tensor are χzz = +2.6455 MHz, χxx = -1.4935 MHz, χyy = -1.1520 MHz; the angle between both axis systems is 〈(az) = +2.615° (with the x-axis perpendicular to the symmetry plane).

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