Geometries, energies and polarities of cyanopolyynes
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Cited by (16)
Electron scattering and resonance studies of cyanodiacetylene (HC<inf>5</inf>N)
2024, Radiation Physics and ChemistrySemi-empirical calculation of electronic absorption wavelengths of polyynes, monocyano- and dicyanopolyynes. Predictions for long chain compounds and carbon allotrope carbyne
2002, Chemical Physics LettersCitation Excerpt :Long chain polyynes can be regarded as models of infinite linear carbon chains which constitute an hypothetical carbon allotrope. Previous calculations [15,21–25] at various levels indicate that an alternation of shorter `triple' bond and longer `single' bonds might persist in an infinite chain, resulting in a HOMO–LUMO gap and insulator properties. As a good index of this gap, the asymptotic absorption wavelength λ∞ of polyynes was evaluated to 565–570 nm by several experimentalists using various end-cap protected polyynes [12,24,28].
Accurate Equilibrium Structure and Electric Dipole Moment of HC<inf>9</inf>N: Predictions on the Basis of Large-Scale Coupled Cluster Calculations
1997, Journal of Molecular SpectroscopyAb initio anharmonic force fields and spectroscopic properties for HC<inf>5</inf>N and HC<inf>5</inf>NH<sup>+</sup>, molecules of interest to astrochemistry
1997, Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
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