Laser-induced fluorescence of matrix-isolated C4N+2

Agreiter, Jürgen; Smith, Alice M.; Härtle, Martin; Bondybey, V. E.

doi:10.1016/0009-2614(94)00597-4

Cited by 23 publications

(17 citation statements)

References 14 publications

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“…26 The structure, vibrational frequencies, and dipole moments are computed. The calculated vibrational frequencies for ground electronic states of these cations are in excellent agreement with those of the neon matrix-isolated cations obtained by Bondybey and co-workers [19][20][21] and with those of the gas phase cations observed by Maier and coworkers. [22][23][24] …”

Section: Introductionsupporting

confidence: 86%

Density Functional Theory Study of Cyano- and Dicyanopolyacetylene Cations

Lee

1996

J. Phys. Chem.

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Density functional theory calculations are presented for the linear cyano-and dicyanopolyacetylene cations C 4 N 2 + , C 6 N 2 + , HC 3 N + , and HC 5 N + . The structures, vibrational frequencies, and dipole moments are computed by unrestricted BLYP theory with the 6-311G* and 6-311G** basis sets. Calculated vibrational frequencies of the ground electronic states of the cations are in excellent agreement with experimental observations by Bondybey and co-workers and Maier and co-workers.

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Section: Introductionsupporting

confidence: 86%

Density Functional Theory Study of Cyano- and Dicyanopolyacetylene Cations

Lee

1996

J. Phys. Chem.

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“…While the vibration itself is inactive in the electronic spectrum, its overtone, 2 4 was measured to be 4020 cm Ϫ1 . 32 Allowing for anharmonicity, this is in excellent agreement with the infrared observation. It should again be noted that while the infrared absorption of the cation is detected, the well-known fundamentals of the neutral compound are not, and neither are those of its isonitrile isomer, NCCCNC.…”

Section: F the Dicyanoacetylene Cationsupporting

confidence: 83%

Vibrational spectroscopy of matrix-isolated, mass-selected cyanoacetylene cations

Smith-Gicklhorn

Lorenz

Kołos

et al. 2001

The Journal of Chemical Physics

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Recent infrared spectroscopic results from a new setup for the deposition of mass-selected ions in neon matrices are presented. The strong infrared signal observed for the asymmetric stretch of CNC ϩ and the appearance of the corresponding band for 13 CNC ϩ in its natural isotopic abundance, demonstrates the sensitivity and usefulness of the apparatus. Evidence of a combination band of CNC ϩ involving the low-frequency bend is also obtained. Using this setup, the infrared spectra of the cyanoacetylenic cations, H͑D͒C 3 N ϩ , and C 4 N 2 ϩ are observed for the first time. The assignment of the stretching vibrations of these linear cations are well-supported by density-functional calculations.

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“…39 These could perhaps be related to excitation to the C 2 u + state. Sharp bands in the 18 750-18 900 cm −1 region, where forbidden C 2 u + ↔ X 2 u transition features could occur, were observed by Agreiter et al 50 in the Ne matrix fluorescence excitation spectrum but were assigned to vibrational components of the A 2 g ← X 2 u transition.…”

Section: The Ion Triple State Region 138-144 Evmentioning

confidence: 77%

“…3(b)). However, we stress that there is no independent assignment of this transition energy; the assignments based on HeI photoelectron spectra depend largely on calculations, in particular Green's function calculations, 39 Absorption spectra and fluorescence excitation spectra in the gas phase 39 and in the rare gas matrix phase, 50,52 purporting to be of the A 2 g ← X 2 u transition of the dicyanoacetylene ion should, in principle, be of help in disentangling the vibronic interactions, which is certainly the case for the A 2 g , B 2 g + states 41 discussed above. However, the C 2 u + ↔ X 2 u transition is electric dipole forbidden and would only be observable as weak Herzberg-Teller vibronic transitions involving excitation of ungerade vibrations (σ u + : ν 4 , ν 5; π u : ν 8 , ν 9 ).…”

Section: The Ion Triple State Region 138-144 Evmentioning

confidence: 99%

Ionization photophysics and spectroscopy of dicyanoacetylene

Leach

Schwell

Garcı́a

et al. 2013

The Journal of Chemical Physics

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Photoionization of dicyanoacetylene was studied using synchrotron radiation over the excitation range 8-25 eV, with photoelectron-photoion coincidence techniques. The absolute ionization cross-section and detailed spectroscopic aspects of the parent ion were recorded. The adiabatic ionization energy of dicyanoacetylene was measured as 11.80 ± 0.01 eV. A detailed analysis of the cation spectroscopy involves new aspects and new assignments of the vibrational components to excitation of the quasi-degenerate A(2)Πg, B(2)Σg(+) states as well as the C(2)Σu(+) and D(2)Πu states of the cation. Some of the structured autoionization features observed in the 12.4-15 eV region of the total ion yield spectrum were assigned to vibrational components of valence shell transitions and to two previously unknown Rydberg series converging to the D(2)Πu state of C4N2(+). The appearance energies of the fragment ions C4N(+), C3N(+), C4(+), C2N(+), and C2(+) were measured and their heats of formation were determined and compared with existing literature values. Thermochemical calculations of the appearance potentials of these and other weaker ions were used to infer aspects of dissociative ionization pathways.

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Laser-induced fluorescence of matrix-isolated C4N+2

Cited by 23 publications

References 14 publications

Density Functional Theory Study of Cyano- and Dicyanopolyacetylene Cations

Density Functional Theory Study of Cyano- and Dicyanopolyacetylene Cations

Vibrational spectroscopy of matrix-isolated, mass-selected cyanoacetylene cations

Ionization photophysics and spectroscopy of dicyanoacetylene

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