Linta Jose, MSc Candidate

DEPARTMENT OF CHEMISTRY

CHEMISTRY 601/603

FINAL MSc PRESENTATION

SPEAKER:            Linta Jose, MSc Candidate

DATE:                     Tuesday, January 24 2012

TIME:                      12:30 – 1:30 p.m.

PLACE:                  SB 324

TITLE:                    “Vibrational Fine Structure in the Absorption Spectra of Tetrahedral tetroxo complexes – A TDDFT Study”

ABSTRACT:

          The study of electronically excited states of transition metal complexes is of great current interest over the past few years. In particular, a lot of experimental and theoretical studies have been conducted on the absorption spectrum of tetrahedral teroxo d⁰-transition metal complexes. An example is MnO₄^-, which has been a ‘guinea-pig’ for theoretical investigations for more than 70 years because of the complex electronic structure that this simple molecule has. Still the experimental spectrum of permanganate is not completely assigned.

          Computational studies based on time dependent density functional theory on the excited state structures of the tetroxo d⁰ transition metal complexes will be discussed in this presentation. Emphasis is given to the geometric distortions of the investigated complexes in their excited states compared to the prefect ground state geometry. Finally, the simulated vibronic structure of the absorption spectra of MnO₄^- will be compared with the experimental spectra and results from other theoretical investigations.

References

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