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Meta effect of absorption energy in donor-acceptor substituted benzenoids: A computational study of its dependence on acceptor strength, solvent polarity, and conjugation length
Kiran Sankar Chatterjee, Anita Kumar Pati,
Published in American Chemical Society
2014
Volume: 79
   
Issue: 18
Pages: 8715 - 8722
Abstract
The present work focuses on theoretical understanding of electronic absorption energies of N,N-dimethylaniline with different ortho-, meta-, and para-substituted acceptor groups. The meta isomers exhibit the lowest absorption energy compared to the ortho and para derivatives. This unusual behavior of absorption energies of the meta isomers is related to the "meta effect" well-known in organic photochemical reactions. The meta effect of absorption energy of the derivatives is found to depend on the strength of acceptors, solvent polarity, and conjugation length. The meta derivatives with strong acceptor groups generally exhibit the lowest absorption energy over the other isomers irrespective of solvent polarity. However, the meta isomers with weak acceptor groups exhibit the meta effect only in highly polar solvents. The trend of the lowest absorption energies of the meta isomers is observed to change if the acceptor group is bridged through π conjugation unit (n) with the core moiety. The normal pattern of absorption energy that is the para isomer is of lowest energy is observed to occur for the derivatives where the repeated conjugation units (n) are between 2 and 4. The normal pattern of absorption energy is continued to observe from n > 4 for all the derivatives. © 2014 American Chemical Society.
About the journal
JournalData powered by TypesetJournal of Organic Chemistry
PublisherData powered by TypesetAmerican Chemical Society
ISSN00223263
Open AccessNo
Concepts (23)
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    Photochemical reactions
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    Plants (botany)
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    Solvents
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    ABSORPTION ENERGIES
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    Computational studies
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    Conjugation length
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    Electronic absorption
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    Highly polar solvent
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    N ,N-DIMETHYLANILINE
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    Solvent polarity
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    Unusual behaviors
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    Isomers
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    Aromatic compound
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    N,N DIMETHYLANILINE
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    Solvent
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    Article
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    Conjugation
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    Energy absorption
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    Isomer
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    Mathematical computing
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    Photochemistry
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    Reaction analysis
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    Theoretical study