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MetaCentrum Yearbook 2010
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SYSNO ASEP 0367291 Druh ASEP M - Kapitola v monografii Zařazení RIV C - Kapitola v knize Název Quantum chemical study of soluble diphenyl-diketo-pyrrolopyrrole derivatives Tvůrce(i) Toman, Petr (UMCH-V) RID, ORCID
Weiter, M. (CZ)
Vala, M. (CZ)Zdroj.dok. MetaCentrum Yearbook 2010. - Příbram : CESNET, 2011 / Křenková I. ; Hanousek P. ; Matyska L. - ISBN 978-80-904689-3-1 Rozsah stran s. 75-81 Poč.str. 7 s. Poč.výt. 300 Poč.str.knihy 118 Jazyk dok. eng - angličtina Země vyd. CZ - Česká republika Klíč. slova diphenyl-diketo-pyrrolopyrrole ; quantum chemical calculation ; molecular conformation Vědní obor RIV BM - Fyzika pevných látek a magnetismus CEP GAP205/10/2280 GA ČR - Grantová agentura ČR MEB051010 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy CEZ AV0Z40500505 - UMCH-V (2005-2011) Anotace 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. Pracoviště Ústav makromolekulární chemie Kontakt Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Rok sběru 2012
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