Tesi etd-10312019-175028 |
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Tipo di tesi
Tesi di laurea magistrale
Autore
CANNAVO', EMMANUELE
URN
etd-10312019-175028
Titolo
CHIROPTICAL PROPERTIEs OF PT(II) COMPLEXES: A COMPUTATIONAL STUDY
Dipartimento
INGEGNERIA CIVILE E INDUSTRIALE
Corso di studi
MATERIALS AND NANOTECHNOLOGY
Relatori
relatore Prof. Bloino, Julien
Parole chiave
- Vibronic
- Platinum
- Metallorganic
- Chiroptic
Data inizio appello
29/11/2019
Consultabilità
Completa
Riassunto
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.
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.
File
| Nome file | Dimensione |
|---|---|
| Tesi_Mag...nnavo.pdf | 7.13 Mb |
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