Nuray Esra Aksakal, Y. Chumakov, F. Yuksel
Sep 22, 2018
Citations
0
Influential Citations
7
Citations
Journal
Journal of Chemical Crystallography
Abstract
The crystal structures of N,N′-bis(2,6-diisopropylphenyl)-3,4,9,10-perylenetetracarboxylic diimide (PDI-1) and 1,6,7,12-tetrakis(4-tert-butylphenoxy)-N,N′-bis(2,6-diisopropylphenyl)-3,4,9,10-perylenetetracarboxylic diimide (PDI-2) are reported for the first time. The π-conjugated perylene skeleton of PDI-1 is nearly planar while the tetra tert-butylphenoxy substitution on bay positions give rise to highly twisted perylene skeleton in PDI-2. Density functional theory and the Boltzmann transport equation has been applied to calculate the semiclassical thermoelectric transport properties of crystalline PDI-1 and PDI-2 as a function of solid-state packing, and the effect of bay-substitution have been investigated.Graphical Abstract