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Updated: Aug 18, 2026

Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
Published on: October 18, 2018
Ab initio calculations of electronically excited states of cyano-substituted polyacetylene cations
1Chemistry Department, University of Arizona, Tucson 85721, USA.
Abstract:
The transition energies for the lowest energy pi --> pi* electronic excitations are calculated with the complete active space self-consistent field method (CASSCF) and with the complete active space second-order perturbation theory method (CASPT2) for the linear cyano-substituted polyacetylene cations, H-Cn-CN+, n = 4-11, and NC-Cn-CN+, n = 2-10. These systems are models for an important class of interstellar species. We demonstrate the utility of the theoretical calculations in assigning the experimental spectra.
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