Thesis etd-11262019-112511 |
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Thesis type
Tesi di laurea magistrale
Author
INFANTINO, MARCO
URN
etd-11262019-112511
Thesis title
Comparison of different methods of calculation for
the analysis of 1,2,4,5-tetrazine electronic vis-UV spectrum
Department
CHIMICA E CHIMICA INDUSTRIALE
Course of study
CHIMICA
Supervisors
relatore Prof. Amovilli, Claudio
correlatore Prof. Lipparini, Filippo
correlatore Prof. Lipparini, Filippo
Keywords
- computational chemistry
Graduation session start date
12/12/2019
Availability
Withheld
Release date
12/12/2089
Summary
The UV-VIS spectrum of the 1,2-4,5-tetrazine molecule has been theoretically investigated by means of various quantum chemistry methods, including CAS-PT2, Quantum Monte Carlo and TDDFT.
Results have been compared with the experimental spectrum and discussed in details.
Results have been compared with the experimental spectrum and discussed in details.
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