DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues
The result's identifiers
Result code in 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>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CC - Organic chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/2A-1TP1%2F041" target="_blank" >2A-1TP1/041: *Advanced Organic Pigments</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Molecular Structure
ISSN
0022-2860
e-ISSN
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Volume of the periodical
935
Issue of the periodical within the volume
1-3
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
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UT code for WoS article
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EID of the result in the Scopus database
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