Does oligomerization in fused thiophene affect reactivity and aromaticity? View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2016-02

AUTHORS

SIDDHARTHA KR PURKAYASTHA, PRADIP KR BHATTACHARYYA

ABSTRACT

Reactivity and aromaticity of a few fused thiophene oligomers and their conformers are discussed in the light of density functional theory (DFT) and conceptual density functional theory. Reactivity parameters, such as hardness (η) and electrophilicity (ω), chemical potential (μ) and energy of the HOMO (highest occupied molecular orbital) have been studied. Oligomerization raises the EHOMO of the species, which in turn increases the reactivity of the oligomers. The absorption spectra of the species are analysed using TDDFT (time dependent density functional theory). The absorption peaks show red shift with increasing size of the oligomers. Aromaticity of the species is gauged by nucleus independent chemical shift (NICS). The out-of-plane component, (NICS zz) values advocate higher aromatic character at longer distance whereas, NICS supports the reverse. Graphical AbstractReactivity and aromatic character of thiophene is influenced by oligomerization. Reactivity and aromatic character of thiophene is influenced by oligomerization. More... »

PAGES

311-324

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s12039-015-1021-9

DOI

http://dx.doi.org/10.1007/s12039-015-1021-9

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1025799834


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107 schema:description Reactivity and aromaticity of a few fused thiophene oligomers and their conformers are discussed in the light of density functional theory (DFT) and conceptual density functional theory. Reactivity parameters, such as hardness (η) and electrophilicity (ω), chemical potential (μ) and energy of the HOMO (highest occupied molecular orbital) have been studied. Oligomerization raises the EHOMO of the species, which in turn increases the reactivity of the oligomers. The absorption spectra of the species are analysed using TDDFT (time dependent density functional theory). The absorption peaks show red shift with increasing size of the oligomers. Aromaticity of the species is gauged by nucleus independent chemical shift (NICS). The out-of-plane component, (NICS zz) values advocate higher aromatic character at longer distance whereas, NICS supports the reverse. Graphical AbstractReactivity and aromatic character of thiophene is influenced by oligomerization. Reactivity and aromatic character of thiophene is influenced by oligomerization.
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