Electronic Spectrum of Dicyanoacetylene. 1. Calculations of the Geometries and Vibrations of Ground and Excited states of Diacetylene, Cyanoacetylene, Cyanogen, Triacetylene, Cyanodiacetylene, and Dicyanoacetylene

Fischer, GadRoss, I2015-12-132015-12-131089-5639http://hdl.handle.net/1885/76415The predictive reliability of calculations of the excitation energies, geometries, and vibration frequencies for the lower singlet states of NCCCCN is tested by similar calculations on well-characterized states of HCCCCH, HCCCN, NCCN, HCCCCCCH, and HCCCCCN. Their performance encourages confidence in the predictions for the so far unanalyzed first singlet transition of NCCCCN.Keywords: Cyanoacetylene; Cyanodiacetylene; Cyanogen; Diacetylene; Dicyanoacetylene; Excitation energy; Triacetylene; Calculations; Electron absorption; Ground state; Molecular orientation; Molecular vibrations; Organic compounds; Electron transitionsElectronic Spectrum of Dicyanoacetylene. 1. Calculations of the Geometries and Vibrations of Ground and Excited states of Diacetylene, Cyanoacetylene, Cyanogen, Triacetylene, Cyanodiacetylene, and Dicyanoacetylene200310.1021/jp034966j2015-12-11