Impact of the chemical insertion of the dimethylamino group on the electronic and optical properties of the 4-(methoxyphenyl acetonitrile) monomer (MPA): a DFT theoretical investigation.

Quantum chemical calculations were performed in the ground and the first excited state using the density functional theory (DFT), and it extends the time-dependent density functional theory (TD-DFT), implemented in the Gaussian 09 software package. The ground state is obtained by optimization of the studied molecular geometries by employing the DFT/M062X/6-31G(d,p) level of theory. The first excited state is obtained by re-optimization of the ground state geometries using the TD-DFT/M062X/6-31G(d,p) level of theory. The contour plots of the frontier orbitals and the molecular electrostatic potential (MEP) maps are obtained from the ground and the first excited state, optimized geometries, and drawn using Gaussview software.