Sistema ETD

Archivio digitale delle tesi discusse presso l'Università di Pisa

 

Tesi etd-06192017-172319


Tipo di tesi
Tesi di laurea magistrale
Autore
ACCOMASSO, DAVIDE
URN
etd-06192017-172319
Titolo
Computational study of 2,3-diamino-1,4-benzoquinone as a proposed chromophore for singlet fission
Struttura
CHIMICA E CHIMICA INDUSTRIALE
Corso di studi
CHIMICA
Commissione
relatore Persico, Maurizio
relatore Granucci, Giovanni
relatore Havenith, Remco W. A.
relatore Broer, Ria
Parole chiave
  • QM/MM simulation of excited state dynamics
  • diamino-p-benzoquinone
  • Singlet fission
Data inizio appello
13/07/2017;
Consultabilità
parziale
Data di rilascio
13/07/2020
Riassunto analitico
The subject of this thesis is the computational study of 2,3-diamino-1,4-benzoquinone as a possible chromophore for singlet fission, a process in which a photogenerated singlet excited state is converted into two triplet excited states. The singlet fission could be exploited to increase the efficiency of photovoltaic devices, by generating two excited states with one photon. After a preliminary computational investigation on the isolated molecule and a possible dimeric structure, the QM/MM simulation of excited state dynamics for a dimer in a computed crystal structure is performed. Moreover, ab initio calculations are carried out to inspect the reliability of the computed excitation energies of 2,3-diamino-1,4-benzoquinone and two more chromophores reported in a previous work where these molecules were designed and proposed for singlet fission.
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