About: Structure and Raman spectra of pyridyl substituted diketo-pyrrolo-pyrrole isomers and polymorphs

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A complete series of symmetrical and unsymmetrical isomeric pairs of 4- and 2-pyridyl substituted diketo-pyrrolo-pyrroles was synthesized. Both polymorphs of 3,6-bis-(40-pyridyl)-2,5-dihydro-pyrrolo [3,4-c]pyrrole-1,4-dione were prepared. Asymmetrical 3-phenyl-6-pyridine-20-yl-2,5-dihydro-pyrrolo [3,4-c]pyrrole-1,4-dione was synthesized for the first time and X-ray structure of its monocrystal was determined. Density functional theory calculations of the ground state geometry were compared with experimental X-ray diffraction data. Theoretical Raman spectra enabled to assign the main peaks of the experimental ones for all four pyridyl DPP derivatives. Crucial spectral features, which reflect the molecular and crystal (H-bond invoked) asymmetry are C@O (pyrrolinone) stretching, NAH (pyrrolinone) bending and trigonal (hetero)aryl bending. Sublimation temperatures of 2-pyridyl derivatives are significantly lower than for 4-pyridyl derivatives, in which stronger in-plane NH(pyrrolinone) ACO(pyrrolinone) in A complete series of symmetrical and unsymmetrical isomeric pairs of 4- and 2-pyridyl substituted diketo-pyrrolo-pyrroles was synthesized. Both polymorphs of 3,6-bis-(40-pyridyl)-2,5-dihydro-pyrrolo [3,4-c]pyrrole-1,4-dione were prepared. Asymmetrical 3-phenyl-6-pyridine-20-yl-2,5-dihydro-pyrrolo [3,4-c]pyrrole-1,4-dione was synthesized for the first time and X-ray structure of its monocrystal was determined. Density functional theory calculations of the ground state geometry were compared with experimental X-ray diffraction data. Theoretical Raman spectra enabled to assign the main peaks of the experimental ones for all four pyridyl DPP derivatives. Crucial spectral features, which reflect the molecular and crystal (H-bond invoked) asymmetry are C@O (pyrrolinone) stretching, NAH (pyrrolinone) bending and trigonal (hetero)aryl bending. Sublimation temperatures of 2-pyridyl derivatives are significantly lower than for 4-pyridyl derivatives, in which stronger in-plane NH(pyrrolinone) ACO(pyrrolinone) in (en)
Title	Structure and Raman spectra of pyridyl substituted diketo-pyrrolo-pyrrole isomers and polymorphs Structure and Raman spectra of pyridyl substituted diketo-pyrrolo-pyrrole isomers and polymorphs (en)
skos:prefLabel	Structure and Raman spectra of pyridyl substituted diketo-pyrrolo-pyrrole isomers and polymorphs Structure and Raman spectra of pyridyl substituted diketo-pyrrolo-pyrrole isomers and polymorphs (en)
skos:notation	RIV/00216305:26310/10:PU88486!RIV11-GA0-26310___
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(GA203/08/1594), S, Z(AV0Z40500505)
http://linked.open...iv/cisloPeriodika	1-3
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Žák, Zdirad Kučerík, Jiří Salyk, Ota
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoké učení technické v Brně / Fakulta chemická
http://linked.open...dnocenehoVysledku	290489
http://linked.open...ai/riv/idVysledku	RIV/00216305:26310/10:PU88486
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Diketo-pyrrolo-pyrrole Density functional theory Raman spectra (en)
http://linked.open.../riv/klicoveSlovo	Diketo-pyrrolo-pyrrole Density functional theory Raman spectra
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[AAD84EA078A7]
http://linked.open...i/riv/nazevZdroje	JOURNAL OF MOLECULAR STRUCTURE
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...vavai/riv/projekt	Sensoric properties of aromatic and heterocyclic compounds with conjugated bonds
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	983
http://linked.open...iv/tvurceVysledku	Frumarová, Božena Kučerík, Jiří Luňák, Stanislav Salyk, Ota Vyňuchal, Jan Žák, Zdirad Horáčková, Pavlína
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
issn	0022-2860
number of pages	9 (xsd:int)
http://localhost/t...ganizacniJednotka	26310

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