Abstract
The microwave spectrum was measured for ferrocenecarboxylic acid in the 4.8–9.8 GHz range using a pulsed-beam Fourier transform microwave spectrometer. 27 transitions were measured and assigned, which include a-, b-, and c-type rotational transitions. From the measured transitions, the rotational and centrifugal distortion constants were determined. The values determined are A = 1138.0162(13) MHz, B = 653.81796(54) MHz, C = 559.83162(47) MHz, DJ = 0.0675(52) kHz, DJK = −0.157(36) kHz, DK = 0.193(47) kHz, and dJ = 0.0194(22) kHz. MP2 and B3LYP gas phase structure optimizations were performed with the aug-cc-pVTZ basis and the B3LYP method yielded rotational constants that were in far better agreement with the experimentally determined values than the MP2 results.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 77-80 |
| Number of pages | 4 |
| Journal | Journal of Molecular Spectroscopy |
| Volume | 338 |
| DOIs | |
| State | Published - Aug 1 2017 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Spectroscopy
- Physical and Theoretical Chemistry
Cite this
The microwave spectrum of ferrocenecarboxylic acid. / Pejlovas, Aaron M.; Zhou, Zunwu; Kukolich, Stephen G.
In: Journal of Molecular Spectroscopy, Vol. 338, 01.08.2017, p. 77-80.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - The microwave spectrum of ferrocenecarboxylic acid
AU - Pejlovas, Aaron M.
AU - Zhou, Zunwu
AU - Kukolich, Stephen G
PY - 2017/8/1
Y1 - 2017/8/1
N2 - The microwave spectrum was measured for ferrocenecarboxylic acid in the 4.8–9.8 GHz range using a pulsed-beam Fourier transform microwave spectrometer. 27 transitions were measured and assigned, which include a-, b-, and c-type rotational transitions. From the measured transitions, the rotational and centrifugal distortion constants were determined. The values determined are A = 1138.0162(13) MHz, B = 653.81796(54) MHz, C = 559.83162(47) MHz, DJ = 0.0675(52) kHz, DJK = −0.157(36) kHz, DK = 0.193(47) kHz, and dJ = 0.0194(22) kHz. MP2 and B3LYP gas phase structure optimizations were performed with the aug-cc-pVTZ basis and the B3LYP method yielded rotational constants that were in far better agreement with the experimentally determined values than the MP2 results.
AB - The microwave spectrum was measured for ferrocenecarboxylic acid in the 4.8–9.8 GHz range using a pulsed-beam Fourier transform microwave spectrometer. 27 transitions were measured and assigned, which include a-, b-, and c-type rotational transitions. From the measured transitions, the rotational and centrifugal distortion constants were determined. The values determined are A = 1138.0162(13) MHz, B = 653.81796(54) MHz, C = 559.83162(47) MHz, DJ = 0.0675(52) kHz, DJK = −0.157(36) kHz, DK = 0.193(47) kHz, and dJ = 0.0194(22) kHz. MP2 and B3LYP gas phase structure optimizations were performed with the aug-cc-pVTZ basis and the B3LYP method yielded rotational constants that were in far better agreement with the experimentally determined values than the MP2 results.
UR - http://www.scopus.com/inward/record.url?scp=85021110782&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85021110782&partnerID=8YFLogxK
U2 - 10.1016/j.jms.2017.06.011
DO - 10.1016/j.jms.2017.06.011
M3 - Article
AN - SCOPUS:85021110782
VL - 338
SP - 77
EP - 80
JO - Journal of Molecular Spectroscopy
JF - Journal of Molecular Spectroscopy
SN - 0022-2852
ER -