DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F09%3A00008370" target="_blank" >RIV/00216275:25310/09:00008370 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues

Popis výsledku v původním jazyce

Ground state energy and geometry of till unknown 24 mutually isomeric and pi-isoelectronic linear polyacenes with two furanone or pyrrolinone rings as the end groups were investigated by density functional theory (DFT). Their 16 symmetrical diphenyl derivatives, among which two were synthesized, were studied, too. Vertical excitation energies were computed by time dependent (TD) DFT and semiempirical ZINDO methods. No tendency to perimeter carbon?carbon bond unification was found, the central hydrocarbon moiety is of quinodimethane character. Both methods predict the similar energies of the lowest allowed spectral transition and its dependence on a size of a conjugated system, but strikingly differ in a prediction of the energies of symmetry forbiddentransitions. The comparison with experimental room and low temperature absorption spectra favours the TD DFT results to the ZINDO ones.

Název v anglickém jazyce

DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues

Popis výsledku anglicky

Ground state energy and geometry of till unknown 24 mutually isomeric and pi-isoelectronic linear polyacenes with two furanone or pyrrolinone rings as the end groups were investigated by density functional theory (DFT). Their 16 symmetrical diphenyl derivatives, among which two were synthesized, were studied, too. Vertical excitation energies were computed by time dependent (TD) DFT and semiempirical ZINDO methods. No tendency to perimeter carbon?carbon bond unification was found, the central hydrocarbon moiety is of quinodimethane character. Both methods predict the similar energies of the lowest allowed spectral transition and its dependence on a size of a conjugated system, but strikingly differ in a prediction of the energies of symmetry forbiddentransitions. The comparison with experimental room and low temperature absorption spectra favours the TD DFT results to the ZINDO ones.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CC - Organická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/2A-1TP1%2F041" target="_blank" >2A-1TP1/041: *Perspektivní organické pigmenty.</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2009

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

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Svazek periodika

935

Číslo periodika v rámci svazku

1-3

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

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Kód UT WoS článku

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EID výsledku v databázi Scopus

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