Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical

Abstract

The DFT/N07D computational model has been applied to the study of molecular structure, vibrational frequencies and hyperfine coupling constants of vinyl radical in the ground electronic state, taking into account vibrational effects beyond harmonic approximation. Moreover, the TD-DFT/N07D approach has been applied to the study of structures and properties of the title radical in excited electronic states. Vertical and adiabatic electronic excitation energies have been computed and the vibrationally resolved one photon absorption spectrum of the A(2)A''<--X[combining tilde](2)A(1) electronic transition has been simulated. Computational results have been compared with the available experimental data and theoretical studies at the coupled-cluster and MRCI levels, showing remarkable accuracy of the TD-DFT/DFT//N07D model. This finding paves the route toward reliable studies of magnetic, vibrational and electronic properties for quite large unstable open-shell species of current biological and/or technological interest in their ground and excited electronic states.