Vibrational spectra of 2- and 3-furonitrile

Volka, K.; Adámek, Petr; Stibor, Ivan; Ksandr, Z.

doi:10.1016/0584-8539(76)80093-1

Cited by 3 publications

(6 citation statements)

References 8 publications

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“…In each of these cases, the lowest-energy fundamental is the out-of-plane vibration, indicating a lower energy cost for the out-of-plane bending of the cyano substituent relative to the in-plane bend for these species. Neither of these vibrational modes was observed in the previous low-resolution, gas-phase infrared study of 2-furonitrile . These two modes form a dyad of vibrational states that are well separated (Figure ) from the vibrational ground state, the two-quanta vibrational states (2ν 24 , ν 24 + ν 17 , and 2ν 17 ), and the third fundamental mode (ν 23 , A″).…”

Section: Resultsmentioning

confidence: 75%

“…The computed energy difference between ν 24 and ν 17 (Δ E 24,17 ) differs from the experimental value determined in this work by only 0.6 cm –1 . A previous, low-resolution, gas- and liquid-phase, infrared and Raman study of 2-furonitrile identified two vibrational modes at 185 and 230 cm –1 . Based upon the new measurements of the band origins of ν 24 and ν 17 , along with that of ν 23 ( vide infra ), it is unclear what spectroscopic features were observed in the previous work.…”

Section: Resultsmentioning

confidence: 88%

“…Vibrational energy levels of 2-furonitrile below 600 cm –1 from previous gas-phase experimental measurements or extrapolated from their observed fundamentals. The energy values of ν 24 (magenta), ν 17 (dark green), and ν 23 (blue) result from the experimental analysis of those vibrational states in this work.…”

Section: Resultsmentioning

confidence: 99%

“…The third fundamental, ν 23 (A″, 457 cm –1 ), is an out-of-plane C–C–N bending mode of the cyano substituent with large amplitude motion of the central carbon atom and a smaller amplitude out-of-plane ring deformation. With rotational transitions about 10% as intense as those of the ground state, transitions for ν 23 were readily assigned using the ground-state rotational constants and the computed vibration–rotation interaction constants.…”

Section: Resultsmentioning

confidence: 99%

“…It quickly became clear that the transitions could not be fully treated with a single-state Hamiltonian model, due to coupling interactions with near-energy states. Fundamental ν 23 has expected a - and b -axis Coriolis interactions with ν 16 (A′, 535 cm –1 ), |ζ 23,16 a | = 0.934 and |ζ 23,16 b | = 0.006 (CCSD(T)). Fundamental ν 16 may also have significant Coriolis interactions with ν 22 and ν 15 , though the computed |ζ 22,16 x |, |ζ 16,15 c |, and |ζ 22,15 x | values are much smaller.…”

Section: Resultsmentioning

confidence: 99%

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Millimeter-Wave and High-Resolution Infrared Spectroscopy of 2-Furonitrile─A Highly Polar Substituted Furan

et al. 2023

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The rotational spectrum of 2-furonitrile (2-cyanofuran) has been obtained from 140 to 750 GHz, capturing its most intense rotational transitions at ambient temperature. 2-Furonitrile is one of two isomeric cyano-substituted furan derivatives, both of which possess a substantial dipole moment due to the cyano group. The large dipole of 2-furonitrile allowed over 10 000 rotational transitions of its ground vibrational state to be observed and least-squares fit to partial octic, A-and S-reduced Hamiltonians with low statistical uncertainty (σ fit = 40 kHz). The high-resolution infrared spectrum, obtained at the Canadian Light Source, allowed for accurate and precise determination of the band origins of its three lowest-energy fundamental modes (ν 24 , ν 17 , and ν 23 ). Similar to other cyanoarenes, the first two fundamental modes (ν 24, A″, and ν 17 , A′, for 2-furonitrile) form an a-and b-axis Coriolis-coupled dyad. More than 7000 transitions from each of these fundamental states were fit to an octic A-reduced Hamiltonian (σ fit = 48 kHz), and the combined spectroscopic analysis determines fundamental energies of 160.1645522 (26) cm −1 and 171.9436561 (25) cm −1 for ν 24 and ν 17 , respectively. The least-squares fitting of this Coriolis-coupled dyad required 11 coupling terms,J , and F ac K . Using both the rotational and high-resolution infrared spectra, a preliminary least-squares fit was obtained for ν 23 , providing its band origin of 456.7912716 (57) cm −1 . The transition frequencies and spectroscopic constants provided in this work, when combined with theoretical or experimental nuclear quadrupole coupling constants, will provide the foundation for future radioastronomical searches for 2-furonitrile across the frequency range of currently available radiotelescopes.

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Section: Resultsmentioning

confidence: 75%

Section: Resultsmentioning

confidence: 88%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Millimeter-Wave and High-Resolution Infrared Spectroscopy of 2-Furonitrile─A Highly Polar Substituted Furan

et al. 2023

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Atomization efficiencies for indium and tin from different atomizer surfaces in graphite furnace atomic absorption spectrometry

Wei-min

Zhang

1997

Spectrochimica Acta Part B: Atomic Spectroscopy

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Millimeter-Wave and High-Resolution Infrared Spectroscopy of 3-Furonitrile

Styers,

Zdanovskaia,

Esselman

et al. 2024

J. Phys. Chem. A

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The rotational spectrum of 3-furonitrile has been collected from 85 to 500 GHz, spanning the most intense rotational transitions observable at room temperature. The large dipole moment imparted by the nitrile substituent confers substantial intensity to the rotational spectrum, enabling the observation of over 5600 new rotational transitions. Combined with previously published transitions, the available data set was least-squares fit to partial-octic, distorted-rotor A-and S-reduced Hamiltonian models with low statistical uncertainty (σ fit < 0.031 MHz) for the ground vibrational state. Similar to its isomer 2-furonitrile, the two lowestenergy vibrationally excited states of 3-furonitrile (ν 17 , ν 24 ), which correspond to the in-plane and out-of-plane nitrile bending vibrations, form an a-and b-axis Coriolis-coupled dyad. Rotationally resolved infrared transitions (30−600 cm −1 ) and over 4200 pure rotational transitions for both ν 17 and ν 24 were fit to a partialoctic, Coriolis-coupled, two-state Hamiltonian with low statistical uncertainty (σ fit rot < 0.045 MHz, σ fit IR < 6.1 MHz). The leastsquares fitting of these vibrationally excited states provides their accurate and precise vibrational frequencies (ν 17 = 168.193 164 8 (67) cm −1 and ν 24 = 169.635 831 5 (77) cm −1 ) and seven Coriolis-coupling terms (G a , G a J , G a K , F bc , F bc K , G b , and F ac ). The two fundamental states exhibit a notably small energy gap (1.442 667 (10) cm −1 ) and an inversion of the relative energies of ν 17 and ν 24 compared to those of the isomer 2-furonitrile. The rotational frequencies and spectroscopic constants of 3-furonitrile that we present herein provide a sufficient basis for conducting radioastronomical searches for this molecule across the majority of the frequency range available to current radiotelescopes.

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Vibrational spectra of 2- and 3-furonitrile

Cited by 3 publications

References 8 publications

Millimeter-Wave and High-Resolution Infrared Spectroscopy of 2-Furonitrile─A Highly Polar Substituted Furan

Millimeter-Wave and High-Resolution Infrared Spectroscopy of 2-Furonitrile─A Highly Polar Substituted Furan

Atomization efficiencies for indium and tin from different atomizer surfaces in graphite furnace atomic absorption spectrometry

Millimeter-Wave and High-Resolution Infrared Spectroscopy of 3-Furonitrile

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