About: Quantum chemical study of soluble diphenyl-diketo-pyrrolopyrrole derivatives

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Newly synthesized diphenyl-diketo-pyrrolopyrroles possessing electron-donating or withdrawing groups were characterized by means of quantum chemical methods. Some of these derivatives were N-alkylated on the central unit in order to increase their solubility. It was found that the most important parameter governing absorption and luminescence is the effective extent of the conjugation, which is deeply wedded with the planarity of the molecular conformation. Unlike N-alkylation leading to significant phenyl ring turns, substitution of either electron-donating or withdrawing groups breaks the molecule planarity only slightly. The main effect of the substitution of electron-donating groups is a hyperchromic and bathochromic shift in absorption spectra. This finding suggests electron-accepting character of the central unit. However, it should be noted that N-alkylation reduces this effect. Newly synthesized diphenyl-diketo-pyrrolopyrroles possessing electron-donating or withdrawing groups were characterized by means of quantum chemical methods. Some of these derivatives were N-alkylated on the central unit in order to increase their solubility. It was found that the most important parameter governing absorption and luminescence is the effective extent of the conjugation, which is deeply wedded with the planarity of the molecular conformation. Unlike N-alkylation leading to significant phenyl ring turns, substitution of either electron-donating or withdrawing groups breaks the molecule planarity only slightly. The main effect of the substitution of electron-donating groups is a hyperchromic and bathochromic shift in absorption spectra. This finding suggests electron-accepting character of the central unit. However, it should be noted that N-alkylation reduces this effect. (en)
Title	Quantum chemical study of soluble diphenyl-diketo-pyrrolopyrrole derivatives Quantum chemical study of soluble diphenyl-diketo-pyrrolopyrrole derivatives (en)
skos:prefLabel	Quantum chemical study of soluble diphenyl-diketo-pyrrolopyrrole derivatives Quantum chemical study of soluble diphenyl-diketo-pyrrolopyrrole derivatives (en)
skos:notation	RIV/61389013:_____/11:00367291!RIV12-AV0-61389013
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GAP205/10/2280), P(MEB051010), Z(AV0Z40500505)
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Toman, Petr
http://linked.open.../riv/druhVysledku	C - Kapitola v knize
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav makromolekulární chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	225442
http://linked.open...ai/riv/idVysledku	RIV/61389013:_____/11:00367291
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	diphenyl-diketo-pyrrolopyrrole; quantum chemical calculation; molecular conformation (en)
http://linked.open.../riv/klicoveSlovo	diphenyl-diketo-pyrrolopyrrole molecular conformation quantum chemical calculation
http://linked.open...ontrolniKodProRIV	[78EF5506E014]
http://linked.open...i/riv/mistoVydani	Příbram
http://linked.open...i/riv/nazevZdroje	MetaCentrum Yearbook 2010
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...v/pocetStranKnihy	118 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Conductive properties of discotic liquid crystalline materials doped by photochromic additives Photogeneration and charge transport in molecular semiconductors for organic photovoltaics
http://linked.open...UplatneniVysledku	2011
http://linked.open...iv/tvurceVysledku	Toman, Petr Vala, M. Weiter, M.
http://linked.open...n/vavai/riv/zamer	Progresivní makromolekulární materiály a supramolekulární systémy: syntéza a studium vlastností, jevů a možností využití pro speciální aplikace a moderní technologie
number of pages	7 (xsd:int)
http://purl.org/ne...btex#hasPublisher	CESNET
https://schema.org/isbn	978-80-904689-3-1

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