Project abstract for group nemykinv

Modeling of Electronic Structure and Spectroscopy of Organometallic Porphyrins and Their Analogues

The first step of this project is to optimize geometries of several meso-tetraferrocenylporphyrins with open-shell transition metals. Once the geometry is optimized, the researchers will calculate IR, NMR, and Mössbauer spectral parameters in these complexes. Finally, the electronic absorption in these systems will be modeled at the different levels of theory, i.e. ZINDO/S, CIS, TDDFT, CIS(D), and MRCI. In addition, in order to investigate solvatochromic properties of the different mono and polynuclear macrocyclic systems, the researchers will investigate the geometry reorganization and peripheral substituents perturbation on the ground and excited state properties of the specific transition-metal molecules.

A bibliography of this group’s publications acknowledging MSI is attached.