The microwave spectrum of ferrocenecarboxylic acid

Aaron M. Pejlovas; Zunwu Zhou; Stephen G. Kukolich

doi:10.1016/j.jms.2017.06.011

The microwave spectrum of ferrocenecarboxylic acid

Aaron M. Pejlovas, Zunwu Zhou, Stephen G. Kukolich

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

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, D_J = 0.0675(52) kHz, D_JK = −0.157(36) kHz, D_K = 0.193(47) kHz, and d_J = 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	https://doi.org/10.1016/j.jms.2017.06.011
State	Published - Aug 2017

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Spectroscopy
Physical and Theoretical Chemistry

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title = "The microwave spectrum of ferrocenecarboxylic acid",

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.",

author = "Pejlovas, {Aaron M.} and Zunwu Zhou and Kukolich, {Stephen G.}",

year = "2017",

month = aug,

doi = "10.1016/j.jms.2017.06.011",

language = "English (US)",

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pages = "77--80",

journal = "Journal of Molecular Spectroscopy",

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publisher = "Academic Press Inc.",

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T1 - The microwave spectrum of ferrocenecarboxylic acid

AU - Pejlovas, Aaron M.

AU - Zhou, Zunwu

AU - Kukolich, Stephen G.

PY - 2017/8

Y1 - 2017/8

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.

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The microwave spectrum of ferrocenecarboxylic acid

Abstract

ASJC Scopus subject areas

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