Naslov
Charge-transfer states in donor-acceptor pairs connected by the salt bridge

Autori
Antol, Ivana ; Crnković, Lucija ; Glasovac, Zoran ; Margetić, Davor

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
WATOC 2017, 11th Triennial Congress of the World Association of Theoretical and Computational Chemists : Book of abstracts with scientific program / Ochsenfeld, Christian - München : Ludwig-Maximilians-Universität (LMU) München, 2017

Skup
11th Triennial Congress of the World Association of Theoretical and Computational Chemists

Mjesto i datum
München, Njemačka, 27.08.2017. - 01.09.2017

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
charge-transfer excited states ; TD-DFT calculations ; electron transfer

Sažetak
Population of charge-transfer (CT) states is very important step in the charge photo- generation process in different organic photovoltaic devices [1]. The initial electron transfer step from the locally excited (LE) to the CT state may be followed by full charge separation to form dissociated charge carriers or geminate recombination to form the ground state (S0) [1]. To prevent undesired recombination, CT states should be thermodynamically favorable and should have a long lifetime. Based on a cascade values of ionization potentials and electron affinities, multicomponent covalently connected donor- acceptor systems with very long lifetime has been developed.[2] To include concepts of self- assembly and recognition in the design of such systems, covalent connections among donors and acceptors are replaced with soft interactions such as H-bonds in the salt bridges. In this work the donor-acceptor pairs connected via carboxylate-guanidinium salt bridge [3] are modeled using TD-DFT methods with particular emphasize on the CT states. The results indicate that the charge separation in CT states depend on the orientation of the salt bridge. Also, the salt bridge was flexible enough to allow approaching of two interacting charged subunits in the minimum on the PES of the CT state as exemplified in Fig. 1.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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