Theoretical study on the electronic structures and intramolecular charge transfer of naamine A, naamidine A and naamidine G

The ground and excited states of naamine A, naamidine A and naamidine G have been investigated using the density functional theory and the time-dependent density functional theory methods. The geometric structures of naamine A, naamidine A and naamidine G in their ground and excited states are considered in detail, and significant changes in angle and bond length are discovered. Furthermore, through the analysis of the frontier molecular orbitals and changes in atomic charge, the excited S1 states of naamine A, naamidine A and naamidine G demonstrate the intramolecular charge transfer. The infrared spectra are also provided for in-depth study.