Details
| Original language | English |
|---|---|
| Pages (from-to) | 129-136 |
| Number of pages | 8 |
| Journal | Journal of molecular spectroscopy |
| Volume | 154 |
| Issue number | 1 |
| Publication status | Published - Jul 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).
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Chemistry(all)
- Spectroscopy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of molecular spectroscopy, Vol. 154, No. 1, 07.1992, p. 129-136.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - The microwave spectrum of tert-butyl isocyanate
AU - Grabow, J. U.
AU - Heineking, N.
AU - Stahl, W.
PY - 1992/7
Y1 - 1992/7
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).
UR - http://www.scopus.com/inward/record.url?scp=0142213956&partnerID=8YFLogxK
U2 - 10.1016/0022-2852(92)90034-L
DO - 10.1016/0022-2852(92)90034-L
M3 - Article
AN - SCOPUS:0142213956
VL - 154
SP - 129
EP - 136
JO - Journal of molecular spectroscopy
JF - Journal of molecular spectroscopy
SN - 0022-2852
IS - 1
ER -