Structure, Dynamics, and Photophysical Properties of a Series of [Pt(NHR)]-[PtX] Complexes.

Theoretical investigations of the structural, dynamics, and photophysical properties of Magnus' green salt complex and its derivatives obtained with different substituent were carried out at different levels of theory with a particular focus on the structure and the dynamics of the complex in the ground state and the excited state. The present work illustrates the results of both the quantum mechanics formulation of the time dependent density functional theory (TDDFT) (LR-TDDFT-QM) and TDDFT based Born-Oppenheimer molecular dynamics (LR-TDDFT-BOMD) within the linear response theory. The appropriate choice of the functional within the LR-TDDFT-QM approach appears to be of major importance to get relatively satisfactory results for the photophysical properties and the absorption spectra of such type of complexes.