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Charge-transfer states in donor-acceptor pairs connected by the salt bridge (CROSBI ID 651230)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija

Antol, Ivana ; Crnković, Lucija ; Glasovac, Zoran ; Margetić, Davor Charge-transfer states in donor-acceptor pairs connected by the salt bridge // WATOC 2017, 11th Triennial Congress of the World Association of Theoretical and Computational Chemists : Book of abstracts with scientific program / Ochsenfeld, Christian (ur.). München: Ludwig-Maximilians-Universität (LMU) München, 2017

Podaci o odgovornosti

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

engleski

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

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.

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

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Podaci o prilogu

P02-5

2017.

objavljeno

Podaci o matičnoj publikaciji

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

Podaci o skupu

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

poster

27.08.2017-01.09.2017

München, Njemačka

Povezanost rada

Kemija

Poveznice