Details
| Original language | English |
|---|---|
| Pages (from-to) | 38-55 |
| Number of pages | 18 |
| Journal | Journal of molecular spectroscopy |
| Volume | 251 |
| Issue number | 1-2 |
| Early online date | 17 Jan 2008 |
| Publication status | Published - Sept 2008 |
Abstract
The rotational spectrum of the symmetric top trimethyl tin chloride (CH3)3SnCl has been studied using a pulsed molecular beam Fourier transform microwave spectrometer in the frequency range from 3 to 24 GHz. The spectrum is exceedingly complicated by the internal rotation motions of the three equivalent methyl tops, the high number of Sn- and Cl-isotopes and the quadrupole hyperfine structure of the chlorine nucleus. In this paper, we present the microwave spectrum, ab initio calculations, permutation inversion (PI) group-theoretical considerations, Stark-effect measurements and finally the K = 0 assignments and fits of the different torsion-rotation species. Based on the Stark-effect measurements, the dipole moment is μ = 3.4980(30) D. Due to Δ K = ± 1-mixing effects we observe linear Stark-effect behavior and additional quadrupole splitting for some K = 0 torsion-rotation transitions in (CH3)3SnCl, which can be group-theoretically explained. The symmetric rotor fit of A1 and A2 torsion-rotation states leads to an effective B-constant of 1680.040124(92) MHz for the main isotopologue (CH3)3120Sn35Cl. A global fit of 182 K = 0 torsion-rotation transitions yields a V3 torsional barrier of 1.774(6) kJ.
Keywords
- Anomalous hyperfine splittings, Equivalent methyl tops, Fourier transform microwave spectroscopy, Internal rotation barrier, Permutation-inversion group theory, Stark effect
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. 251, No. 1-2, 09.2008, p. 38-55.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Towards the complete analysis of the rotational spectrum of (CH3)3SnCl
AU - Schnell, Melanie
AU - Hougen, Jon T.
AU - Grabow, Jens Uwe
PY - 2008/9
Y1 - 2008/9
N2 - The rotational spectrum of the symmetric top trimethyl tin chloride (CH3)3SnCl has been studied using a pulsed molecular beam Fourier transform microwave spectrometer in the frequency range from 3 to 24 GHz. The spectrum is exceedingly complicated by the internal rotation motions of the three equivalent methyl tops, the high number of Sn- and Cl-isotopes and the quadrupole hyperfine structure of the chlorine nucleus. In this paper, we present the microwave spectrum, ab initio calculations, permutation inversion (PI) group-theoretical considerations, Stark-effect measurements and finally the K = 0 assignments and fits of the different torsion-rotation species. Based on the Stark-effect measurements, the dipole moment is μ = 3.4980(30) D. Due to Δ K = ± 1-mixing effects we observe linear Stark-effect behavior and additional quadrupole splitting for some K = 0 torsion-rotation transitions in (CH3)3SnCl, which can be group-theoretically explained. The symmetric rotor fit of A1 and A2 torsion-rotation states leads to an effective B-constant of 1680.040124(92) MHz for the main isotopologue (CH3)3120Sn35Cl. A global fit of 182 K = 0 torsion-rotation transitions yields a V3 torsional barrier of 1.774(6) kJ.
AB - The rotational spectrum of the symmetric top trimethyl tin chloride (CH3)3SnCl has been studied using a pulsed molecular beam Fourier transform microwave spectrometer in the frequency range from 3 to 24 GHz. The spectrum is exceedingly complicated by the internal rotation motions of the three equivalent methyl tops, the high number of Sn- and Cl-isotopes and the quadrupole hyperfine structure of the chlorine nucleus. In this paper, we present the microwave spectrum, ab initio calculations, permutation inversion (PI) group-theoretical considerations, Stark-effect measurements and finally the K = 0 assignments and fits of the different torsion-rotation species. Based on the Stark-effect measurements, the dipole moment is μ = 3.4980(30) D. Due to Δ K = ± 1-mixing effects we observe linear Stark-effect behavior and additional quadrupole splitting for some K = 0 torsion-rotation transitions in (CH3)3SnCl, which can be group-theoretically explained. The symmetric rotor fit of A1 and A2 torsion-rotation states leads to an effective B-constant of 1680.040124(92) MHz for the main isotopologue (CH3)3120Sn35Cl. A global fit of 182 K = 0 torsion-rotation transitions yields a V3 torsional barrier of 1.774(6) kJ.
KW - Anomalous hyperfine splittings
KW - Equivalent methyl tops
KW - Fourier transform microwave spectroscopy
KW - Internal rotation barrier
KW - Permutation-inversion group theory
KW - Stark effect
UR - http://www.scopus.com/inward/record.url?scp=50549099498&partnerID=8YFLogxK
U2 - 10.1016/j.jms.2008.01.007
DO - 10.1016/j.jms.2008.01.007
M3 - Article
AN - SCOPUS:50549099498
VL - 251
SP - 38
EP - 55
JO - Journal of molecular spectroscopy
JF - Journal of molecular spectroscopy
SN - 0022-2852
IS - 1-2
ER -