Infrared band intensities of cyanobutadiyne (HC5N) between 400 and 4000cm−1

Bénilan, Y.; Jolly, A.; Trolez, Yann; Raulin, F.; Guillemin, Jean‐Claude

doi:10.1016/j.jms.2007.07.006

Cited by 18 publications

(15 citation statements)

References 25 publications

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“…The solid infrared bands are usually more intense than for molecules trapped in argon matrix, which facilitated the detection of combinations modes and overtones. Some of these infrared bands are assigned by comparison with the gaseous spectrum and previous experiments (Benilan et al 2007;Coupeaud et al 2008;Turowski et al 2010). The other ones are tentatively assigned in this paper (Table 2).…”

Section: Infrared Spectrum Of Hc 5 Nsupporting

confidence: 57%

Simulation of Titan’s atmospheric photochemistry

Couturier-Tamburelli

Piétri

Gudipati

2015

A&A

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We studied the photochemistry of frozen ice of a polar Titan's atmospheric molecule cyanodiacetylene (HC 5 N) to determine the possible contribution of this compound to the lower altitude photochemistry of haze layers found on Titan. We used infrared analysis to examine the residue produced by irradiation of solid HC 5 N at λ > 300 nm. The resulting polymer is orange-brown in color. Based on theoretical analysis and the general tendency of HC 5 N and C 4 N 2 to undergo similar ice photochemistry at longer wavelengths accessible in Titan's lower atmosphere, we conclude that Titan's lower atmosphere is photochemically active in the regions of cloud, ice, and aerosol formation. C 4 N 2 is a symmetric molecule with no net dipole moment whereas, HC 5 N has a large dipole moment of ∼4 D. Consequently, though both these molecules have very similar molecular weight and size, their sublimation temperatures are different, HC 5 N subliming around 170 K compared to 160 K for C 4 N 2 . Based on our studies we conclude that in Titan's atmosphere the cyanoacetylene class of molecules (HCN, HC 3 N, HC 5 N, etc.) would condense first followed by the dicyanoacetylenes (C 2 N 2 , C 4 N 2 , C 6 N 2 , etc.), leading to fractionation of different class of molecules. From the fluxes used in the laboratory and depletion of the original HC 5 N signals, we estimate Titan's haze ice photochemistry involving polar nitriles to be significant and very similar to their non-polar counterparts.

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Section: Infrared Spectrum Of Hc 5 Nsupporting

confidence: 57%

Simulation of Titan’s atmospheric photochemistry

Couturier-Tamburelli

Piétri

Gudipati

2015

A&A

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“…Despite a clear structural difference between CH 3 C 5 N and HC 5 N, prior knowledge of the vibrational spectroscopy of the latter molecule was helpful in the identification of several CH 3 C 5 N features, in particular the band ν 12 . The resemblance of main structural motifs may be misleading, however, as evidenced by the dissimilar triple‐bond stretching regions in the vibrational spectra of CH 3 ‐ and H‐substituted molecules, stemming from the different origins of the involved anharmonic interactions (corresponding IR bands are several times stronger for the methyl‐bearing compound).…”

Section: Discussionmentioning

confidence: 99%

Infrared and Raman Spectroscopy of Methylcyanodiacetylene (CH₃C₅N)

et al. 2016

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A spectroscopic study combining IR absorption and Raman scattering is presented for methylcyanodiacetylene (CH C N). Gas-phase, cryogenic matrix-isolated, and pure solid-phase substance was analyzed. Out of 16 normal vibrational modes, 14 were directly observed. The analysis of the spectra was assisted by quantum chemical calculations of vibrational frequencies, IR absorption intensities, and Raman scattering activities at density functional theory and ab initio levels. Previous assignments of gas-phase IR absorption bands were revisited and extended.

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“…The gas‐phase infrared spectrum of cyanobutadiyne has already been studied in detail . Having in hand pure methyl and bromine derivatives allowed us to determine the effects of different substituents on the C 5 N group.…”

Section: Introductionmentioning

confidence: 99%

Gas‐Phase Infrared Spectroscopy of Substituted Cyanobutadiynes: Roles of the Bromine Atom and Methyl Group as Substituents

et al. 2016

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The IR spectra of 5-bromo-2,4-pentadiynenitrile (Br-C≡C-C≡C-CN) and 2,4-hexadiynenitrile (CH3 -C≡C-C≡C-CN), a compound of interstellar interest, have been recorded within the 4000-500 cm(-1) spectral region and calculated by means of high-level ab initio and density functional calculations. Although the calculated structures of both compounds are rather similar, there are very subtle differences, mainly in the strength of the C≡C bond not directly bound to the substituent. These subtle bonding differences are reflected in small, but not negligible, differences in the electron density at the corresponding bond critical points, and, more importantly, are reflected in the IR spectra. Indeed, the IR spectrum for the bromine derivative presents two well-differentiated strong bands around 2250 cm(-1) , whereas for the methyl derivative both absorptions coalesce in a single band. These bands correspond in both cases to the coupling between C≡C and C≡N stretching displacements. A third, very weak, band also associated with C≡C and C≡N coupled stretches is observed for the bromine derivative, but not for the methyl one, owing to its extremely low intensity.

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Infrared band intensities of cyanobutadiyne (HC5N) between 400 and 4000cm−1

Cited by 18 publications

References 25 publications

Simulation of Titan’s atmospheric photochemistry

Simulation of Titan’s atmospheric photochemistry

Infrared and Raman Spectroscopy of Methylcyanodiacetylene (CH₃C₅N)

Gas‐Phase Infrared Spectroscopy of Substituted Cyanobutadiynes: Roles of the Bromine Atom and Methyl Group as Substituents

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Infrared band intensities of cyanobutadiyne (HC5N) between 400 and 4000cm−1

Cited by 18 publications

References 25 publications

Simulation of Titan’s atmospheric photochemistry

Simulation of Titan’s atmospheric photochemistry

Infrared and Raman Spectroscopy of Methylcyanodiacetylene (CH3C5N)

Gas‐Phase Infrared Spectroscopy of Substituted Cyanobutadiynes: Roles of the Bromine Atom and Methyl Group as Substituents

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Infrared and Raman Spectroscopy of Methylcyanodiacetylene (CH₃C₅N)