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MetaCentrum Yearbook 2010
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SYSNO ASEP 0367291 Document Type M - Monograph Chapter R&D Document Type Monograph Chapter Title Quantum chemical study of soluble diphenyl-diketo-pyrrolopyrrole derivatives Author(s) Toman, Petr (UMCH-V) RID, ORCID
Weiter, M. (CZ)
Vala, M. (CZ)Source Title MetaCentrum Yearbook 2010. - Příbram : CESNET, 2011 / Křenková I. ; Hanousek P. ; Matyska L. - ISBN 978-80-904689-3-1 Pages s. 75-81 Number of pages 7 s. Number of copy 300 Number of pages 118 Language eng - English Country CZ - Czech Republic Keywords diphenyl-diketo-pyrrolopyrrole ; quantum chemical calculation ; molecular conformation Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GAP205/10/2280 GA ČR - Czech Science Foundation (CSF) MEB051010 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40500505 - UMCH-V (2005-2011) Annotation 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. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2012
Number of the records: 1