ETD

• Chiroptic
• Metallorganic
• Platinum
• Vibronic

The thesis' work is focused on the simulation of the (vibrationally resolved) electronic spectrum of a metallorganic complex of Pt(II) and its comparison with the experimental spectrum.
The computational tool of choice is Time-Dependent Density Functional Theory, implemented by means of the Gaussian software package: various functionals and basis sets are used, and their efficacy in simulating the spectrum is put to the test. Different methodologies of vibronic spectroscopy are also employed and benchmarked against the experimental data.