| Conţinutul numărului revistei |
| Articolul precedent |
| Articolul urmator |
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 SM ISO690:2012AKSAKAL, Nuray Esra, CHUMAKOV, Yurii, YUKSEL, Fatma. Crystal Structures of Two Perylenediimides: A Study of Bay-Substitution. In: Journal of Chemical Crystallography, 2019, nr. 2(49), pp. 72-79. ISSN 1074-1542. DOI: https://doi.org/10.1007/s10870-018-0735-1 |
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 Journal of Chemical Crystallography |
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| Numărul 2(49) / 2019 / ISSN 1074-1542 | ||||||
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| DOI:https://doi.org/10.1007/s10870-018-0735-1 | ||||||
| Pag. 72-79 | ||||||
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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: [Figure not available: see fulltext.]. |
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| Cuvinte-cheie Bay-substitution, crystal structure, DFT calculation, Perylenediimide |
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