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π-stacking of semiquinone radicals determines magnetic and electrical properties of crystals (CROSBI ID 659911)

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

Molčanov, Krešimir ; Šantić, Ana ; Stilinović, Vladimir ; Kojić-Prodić, Biserka ; Stalke, Dietmar ; Landeros-Rivera, Bruno ; Hernandez- Trujillo, Jesus ; Kertesz, Miklos ; Mou, Zhongyu π-stacking of semiquinone radicals determines magnetic and electrical properties of crystals // East-West Chemistry Conference : Book of Abstracts / Culha, Mustafa ; Zdravkovski, Zoran (ur.). Istanbul: Turkish Chemical Society, Society of Chemists and Technologists of Macedonia, 2017. str. 48-48

Podaci o odgovornosti

Molčanov, Krešimir ; Šantić, Ana ; Stilinović, Vladimir ; Kojić-Prodić, Biserka ; Stalke, Dietmar ; Landeros-Rivera, Bruno ; Hernandez- Trujillo, Jesus ; Kertesz, Miklos ; Mou, Zhongyu

engleski

π-stacking of semiquinone radicals determines magnetic and electrical properties of crystals

Semiquinones are a class of stable organic radicals with a great potential for design of novel organic electronics and multifunctional materials. Since the radicals are planar, they typically form π-stacks, which stabilise crystal packing and determine magnetic and electrical properties of the crystals. Two types of stacks π-have been described: 1) Peierls-distorted with alternating short (< 3.1 Å) and long (> 3.35 Å) interplanar distances (i.e. comprising dimers of radicals with paired spins), which are diamagnetic and isolators and 2) stacks of equidistant radicals which are 1D antiferromagnetic and semiconductors. Despite its importance, π-stacking of planar organic radicals has been little studied from the fundamental point of view. Here we present a detailed study of a series of salts with different semiquinones: tetrachloro- (Cl4Q), tetrabromo (Br4Q) and 5, 6-dichloro-2, 3- dicyanosemiquinone (DDQ). We have correlated geometry of the π-interaction with electrical conductivity and magnetic properties, and used crystal engineering to optimise them. Electronegativity (i.e. electron-withdrawing) of the substituents plays a double role: i) it stabilises the radical by enhancing delocalisation of π electrons and ii) lowers the energy of the HOMO orbital, thus increasing band gap related to electronic transport. We have described a novel type of stacking with charge transfer between semiquinone radicals and neutral quinone molecules. Studies of X-ray charge density revealed fine details of electronic structure of the radical and the π- interactions of semiquinones.

semiquinones, pi-stacking, semiconductivity, magnetic properties

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Podaci o prilogu

48-48.

2017.

objavljeno

Podaci o matičnoj publikaciji

East-West Chemistry Conference : Book of Abstracts

Culha, Mustafa ; Zdravkovski, Zoran

Istanbul: Turkish Chemical Society, Society of Chemists and Technologists of Macedonia

Podaci o skupu

East-West Chemistry Congress - EWCC2017

predavanje

12.10.2017-14.10.2017

Skopje, Sjeverna Makedonija

Povezanost rada

Kemija