Equilibrium geometry of HC<sub>3</sub>N

Botschwina, Peter; Horn, Matthias; Seeger, S.; Flügge, J.

doi:10.1080/00268979300100161

Cited by 73 publications

(30 citation statements)

References 27 publications

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“…The number of unidentiÐed lines in our molecular beam source is fairly high (about one every 5 MHz) when nitrogenbearing precursors are used, but only a small fraction of those encountered have the predicted hfs. The rotational constants of were estimated by HC 4 N grafting on to the calculated geometric structure of C 5 H 2 (Seburg et al 1997) a CN group whose bond length was adopted from (Botschwina et al 1993). For HC 3 N H C 6 N, rotational constants were estimated by multiplying the three rotational constants calculated by Aoki & Ikuta (1994) by 1.025, since their calculations underestimated all three rotational constants of both and by C 7 H 2 HC 4 N about that factor.…”

Section: Results and Analysismentioning

confidence: 99%

Laboratory Detection of the Ring‐Chain Carbenes HC₄N and HC₆N

McCarthy

Grabow

Travers

et al. 1999

ApJ

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The highly polar ring-chain carbenes and formed by substituting either CN or CCCN HC 4 N HC 6 N, for a hydrogen atom in cyclopropenylidene were detected in a supersonic molecular beam with (c-C 3 H 2 ), a Fourier transform microwave spectrometer. Seven a-and four b-type rotational transitions of HC 4 N and 11 a-type transitions of each with resolved nitrogen nuclear quadrupole hyperÐne structure, HC 6 N, were measured between 6 and 21 GHz, yielding precise values for the three rotational constants, the leading centrifugal distortion constants, and the quadrupole coupling constants. Like the hydrocarbon carbenes and both new molecules have a planar ring-chain structures and singlet C 5 H 2 , C 7 H 2 , C 9 H 2 , electronic ground states. The strongest lines of can be detected with a signal-to-noise ratio HC 4 N exceeding 10 in a total integration time of less than 1 s, but the lines of were nearly 100 times HC 6 N weaker.

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Section: Results and Analysismentioning

confidence: 99%

Laboratory Detection of the Ring‐Chain Carbenes HC₄N and HC₆N

McCarthy

Grabow

Travers

et al. 1999

ApJ

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“…r HC1 (Å ) 1.054 (1.0624 [26] ) Comparison between the assignments of the REMPI spectra of HC 3 N and C 2 H 2 , shown in Table 2, stresses the close structural similarity of the HC 3 N and C 2 H 2 electronic series. This feature guided us to characterize new members of the Rydberg series of HC 3 N, only accessible by three-photon excitation.…”

Section: 2mentioning

confidence: 99%

“…Note that weak, unassigned, features of the REMPI spectrum of Figure 5(a) do not match the strong R 0 Rydberg vibrational progression of the absorption spectrum. [26] are indicated in parenthesis. Vertical and adiabatic ionization potentials calculated in this work are also reported.…”

Section: 2mentioning

confidence: 99%

Rydberg states of cyanoacetylene investigated by (3 + 1) REMPI spectroscopy in the 77,000–90,000 cm⁻¹ energy range

et al. 2012

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This article may be used for research, teaching, and private study purposes. Any substantial or systematic reproduction, redistribution, reselling, loan, sub-licensing, systematic supply, or distribution in any form to anyone is expressly forbidden.The publisher does not give any warranty express or implied or make any representation that the contents will be complete or accurate or up to date. The accuracy of any instructions, formulae, and drug doses should be independently verified with primary sources. The publisher shall not be liable for any loss, actions, claims, proceedings, demand, or costs or damages whatsoever or howsoever caused arising directly or indirectly in connection with or arising out of the use of this material. (3 þ 1) resonantly enhanced multiphoton ionization (REMPI) spectroscopy coupled to photoelectron spectroscopy (REMPI-PES) has been carried out to study the Rydberg states of HC 3 N in the 77,000-90,000 cm À1 region. Ab initio calculations (energies and optimized equilibrium geometries) have been performed for the first time for the low-lyingX 2 Å, Ã 2 AE þ andB 2 Å states of the cation HC 3 N þ in order to help the analysis. Thanks to the combination of the three-photon REMPI spectra, one-photon spectrum and photoelectron spectra, unambiguous assignments of the Rydberg series and their vibrationally excited members are proposed. The electronic Rydberg structure of cyanoacetylene is very similar to that of C 2 H 2 and HCN (almost identical quantum defects), fully supporting the present analysis. New three-photon allowed Rydberg series are identified belonging to ns and nd series. The three-photon vibrational band assignments, confirmed by the photoelectrons spectra, reveal excitation of only one or two quanta of the 2 (C N) mode. Apparent discrepancies between the three-photon REMPI spectrum and the one-photon absorption spectrum are removed via a minor re-assignment of the absorption spectrum previously analysed by Connors et al. J. Chem. Phys. 60(12), 5011 (1974). Finally the observed analogy with C 2 H 2 and HCN can be rationalized by a partial relocalization of the 2 electrons upon excitation to Rydberg states converging to theX 2 Å state of HC 3 N þ, as predicted by the present ab initio calculations on the cation core.

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“…Typical example is cyanopolyacetylenes HC 2n+1 N. HC 11 N 8 is one of the largest molecules observed in interstellar medium. The structures and infrared frequencies of these molecules were measured, and numerous ab initio computations [9][10][11][12] were also carried out.…”

Section: Introductionmentioning

confidence: 99%

Structure, Spectroscopic Properties and Reactions of Interstellar Molecule HC₂N and Isomers :Ab initio Study

2002

Bulletin of the Korean Chemical Society

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Calculations are presented for the molecule HC 2 N and its geometrical isomers. The structures, harmonic frequencies and dipole moments are reported. The potential energy surface of the [H,C,C,N] system is investigated in detail, and the transition states, intermediate complexes, and the energies of barrier for the isomerization and dissociation reactions are computed in order to determine the reaction paths and to estimate the stability of the isomers. The barriers of isomerization among HCCN, HCNC and HNCC are computed to be rather large and dissociations of these molecules are highly endothermic, indicating that these molecules are kinetically stable. The association reactions HC + CN → HCCN, HC + NC → HCNC, and HN + CC → HNCC are barrierless and very exothermic, suggesting that they may be considered as efficient means of producing the HCCN and the isomers in the laboratory and in interstellar space.

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Equilibrium geometry of HC₃N

Cited by 73 publications

References 27 publications

Laboratory Detection of the Ring‐Chain Carbenes HC₄N and HC₆N

Laboratory Detection of the Ring‐Chain Carbenes HC₄N and HC₆N

Rydberg states of cyanoacetylene investigated by (3 + 1) REMPI spectroscopy in the 77,000–90,000 cm⁻¹ energy range

Structure, Spectroscopic Properties and Reactions of Interstellar Molecule HC₂N and Isomers :Ab initio Study

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Equilibrium geometry of HC3N

Cited by 73 publications

References 27 publications

Laboratory Detection of the Ring‐Chain Carbenes HC4N and HC6N

Laboratory Detection of the Ring‐Chain Carbenes HC4N and HC6N

Rydberg states of cyanoacetylene investigated by (3 + 1) REMPI spectroscopy in the 77,000–90,000 cm−1 energy range

Structure, Spectroscopic Properties and Reactions of Interstellar Molecule HC2N and Isomers :Ab initio Study

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Equilibrium geometry of HC₃N

Laboratory Detection of the Ring‐Chain Carbenes HC₄N and HC₆N

Laboratory Detection of the Ring‐Chain Carbenes HC₄N and HC₆N

Rydberg states of cyanoacetylene investigated by (3 + 1) REMPI spectroscopy in the 77,000–90,000 cm⁻¹ energy range

Structure, Spectroscopic Properties and Reactions of Interstellar Molecule HC₂N and Isomers :Ab initio Study