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      https://www.ias.ac.in/article/fulltext/jcsc/128/02/0311-0324

    • Keywords

       

      Optical materials; DFT; thiophene; absorption spectra; reactivity.

    • 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, (NICSzz) values advocate higher aromatic character at longer distance whereas, NICS supports the reverse.

    • Author Affiliations

       

      Siddhartha Kr Purkayastha1 Pradip Kr Bhattacharyya1

      1. Department of Chemistry, Arya Vidyapeeth College, Guwahati, Assam 781 016, India
    • Dates

       
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  • Journal of Chemical Sciences | News

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