Pure rotational spectrum of cyclopropane observed by microwave Fourier transform spectroscopy

Brupbacher, Th.; Styger, C.; Vogelsanger, B.; Ozier, I.; Bauder, A.

doi:10.1016/0022-2852(89)90110-0

Cited by 32 publications

(5 citation statements)

References 18 publications

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“…Furthermore, we operate the delay stage under vacuum, to eliminate the uncertainties of the refractive index of the air due to varying temperature, pressure, humidity and CO 2 concentration. The fs-DWFM B 0 rotational constant deviates by only 0.012 MHz from that previously measured by Brupbacher et al using dipole distortion microwave spectroscopy [21]. On the other hand, our value (5) (6) Fig.…”

Section: Resultscontrasting

confidence: 63%

“…The final fit was performed for the entire data set, encompassing >100 recurrences. The Table shows the resulting values: The rotational constant B 0 = 20.093322 GHz agrees with the value obtained by dipole distortion microwave spectroscopy [21] to within 0.012 MHz and lies within the joined 1σ standard deviations of the fit. The uncertainty of the microwave determination is about four times smaller that of our fs-DFWM measurement [21].…”

Section: Figuresupporting

confidence: 62%

“…The Table shows the resulting values: The rotational constant B 0 = 20.093322 GHz agrees with the value obtained by dipole distortion microwave spectroscopy [21] to within 0.012 MHz and lies within the joined 1σ standard deviations of the fit. The uncertainty of the microwave determination is about four times smaller that of our fs-DFWM measurement [21]. Note that our uncertainty for D JK is larger than that of D J , since D JK depends not only on ΔJ ≠ 0 but also on ΔK ≠ 0 transitions, which are not observed here due to the Raman selection rules.…”

Section: Figuresupporting

confidence: 62%

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Accurate Molecular Structure Determination by Femtosecond Degenerate Four-Wave Mixing

Kummli¹,

Frey²,

Leutwyler³

2006

Chimia

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Femtosecond degenerate four-wave mixing (fs-DFWM) is a Raman scattering type of rotational coherence spectroscopy that can be utilized for the measurement of highly accurate rotational and centrifugal constants of nonpolar molecules. The accuracy of the method has been tested using cyclopropane (C 3 H 6 ). The rotational and centrifugal distortion constants of this symmetric-top molecule are known to high accuracy. The fs-DFWM constants are currently only surpassed by those determined by dipole distortion microwave spectroscopy.

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Section: Resultscontrasting

confidence: 63%

Section: Figuresupporting

confidence: 62%

Section: Figuresupporting

confidence: 62%

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Accurate Molecular Structure Determination by Femtosecond Degenerate Four-Wave Mixing

Kummli¹,

Frey²,

Leutwyler³

2006

Chimia

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“…However, while the mean value A 0 = 18 058(10) MHz for the three ( 12 CH 2 ) 3 containing isotopologues when M = Cu is large and reasonably close to B 0 = 20 093.3348(33) MHz of the most abundant form of free cyclopropane, it is significantly smaller (by 2035 MHz) (see Table V, in which are collected some properties of various isotopologues of cyclopropane, CuCl, and AgCl to be invoked here, including ground-state rotational constants). [45][46][47] Similar conclusions hold for the A 0 values of the ( 12 CH 2 ) 3 • • •AgCl isotopologues, which are also invariant under substitution at Ag and Cl and for which the mean value is A 0 = 18 494(10) MHz, reduced by 1600 MHz from that of free ( 12 CH 2 ) 3 (see Tables III-V).…”

Section: A Determination Of Spectroscopic Constantssupporting

confidence: 64%

Interaction of a pseudo-π C—C bond with cuprous and argentous chlorides: Cyclopropane⋯CuCl and cyclopropane⋯AgCl investigated by rotational spectroscopy and ab initio calculations

Zaleski

Mullaney

Bittner

et al. 2015

The Journal of Chemical Physics

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Strongly bound complexes (CH2)3⋯MCl (M = Cu or Ag), formed by non-covalent interaction of cyclopropane and either cuprous chloride or argentous chloride, have been generated in the gas phase by means of the laser ablation of either copper or silver metal in the presence of supersonically expanded pulses of a gas mixture containing small amounts of cyclopropane and carbon tetrachloride in a large excess of argon. The rotational spectra of the complexes so formed were detected with a chirped-pulse, Fourier transform microwave spectrometer and analysed to give rotational constants and Cu and Cl nuclear quadrupole coupling constants for eight isotopologues of each of (CH2)3⋯CuCl and (CH2)3⋯AgCl. The geometry of each of these complexes was established unambiguously to have C(2v) symmetry, with the three C atoms coplanar, and with the MCl molecule lying along a median of the cyclopropane C3 triangle. This median coincides with the principal inertia axis a in each of the two complexes (CH2)3⋯MCl. The M atom interacts with the pseudo-π bond linking the pair of equivalent carbon atoms (F)C (F = front) nearest to it, so that M forms a non-covalent bond to one C-C edge of the cyclopropane molecule. The (CH2)3⋯MCl complexes have similar angular geometries to those of the hydrogen- and halogen-bonded analogues (CH2)3⋯HCl and (CH2)3⋯ClF, respectively. Quantitative details of the geometries were determined by interpretation of the observed rotational constants and gave results in good agreement with those from ab initio calculations carried out at the CCSD(T)(F12*)/aug-cc-pVTZ-F12 level of theory. Interesting geometrical features are the lengthening of the (F)C-(F)C bond and the shrinkage of the two equivalent (B)C-(F)C (B = back) bonds relative to the C-C bond in cyclopropane itself. The expansions of the (F)C-(F)C bond are 0.1024(9) Å and 0.0727(17) Å in (CH2)3⋯CuCl and (CH2)3⋯AgCl, respectively, according to the determined r0 geometries. The C-C bond lengthening is in each case about four times that observed by similar methods in the corresponding complexes of MCl with ethyne and ethene, even though the cyclopropane complexes are more weakly bound than their ethyne and ethene analogues. Reasons for the larger increase in r(CC) in the pseudo-π complexes are discussed.

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“…In helium Gas phase [31,45] A 00 ¼ B 00 (cm À1 ) 0.2416 0.67024 C 00 (cm À1 ) 0.1631 0.41881 A 0 ¼ B 0 (cm À1 ) 0.2371 0.66902 C 0 (cm À1 ) 0.1676 0.41851 D 00 J ¼ D 0 J 0.00287 9.6668 Â 10 À7 m 0 (cm À1 ) 3023.307 3019.2381 Dm lor (MHz) 0.042 -all the transitions within a given band. Although this does not provide a conclusive assignment of the broadening mechanism, it is most consistent with vibrational relaxation.…”

Section: Constantmentioning

confidence: 99%

Infrared laser spectroscopy of diacetylene and cyclopropane in helium nanodroplets

Nauta

Miller

2004

Journal of Molecular Spectroscopy

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Pure rotational spectrum of cyclopropane observed by microwave Fourier transform spectroscopy

Cited by 32 publications

References 18 publications

Accurate Molecular Structure Determination by Femtosecond Degenerate Four-Wave Mixing

Accurate Molecular Structure Determination by Femtosecond Degenerate Four-Wave Mixing

Interaction of a pseudo-π C—C bond with cuprous and argentous chlorides: Cyclopropane⋯CuCl and cyclopropane⋯AgCl investigated by rotational spectroscopy and ab initio calculations

Infrared laser spectroscopy of diacetylene and cyclopropane in helium nanodroplets

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