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    Watson-Crick Base Pairing, Electronic and Photophysical Properties of Triazole Modified Adenine Analogues: A Computational Study

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    C5NJ01566A.pdf
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    Type
    Article
    Authors
    Das, Shubhajit
    Samanta, Pralok Kumar cc
    Pati, Swapan
    KAUST Department
    KAUST Solar Center (KSC)
    Physical Science and Engineering (PSE) Division
    Date
    2015
    Permanent link to this record
    http://hdl.handle.net/10754/578793
    
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    Abstract
    We employ first-principles Density Functional Theory (DFT) and time-dependent DFT (TDDFT) to elucidate structural, electronic and optical properties of a few recently reported triazole adenine nucleobase analogues. The results are compared against the findings obtained for both natural adenine nucleobase and available experimental data. The optical absorption of these adenine analogues are calculated both in gas-phase and in solvent (methanol) using Polarized Continuum Model (PCM). We find that all the analogues show a red-shifted absorption profile as compared to adenine. Our simulated emission spectra in solvent compare fairly well with experimentally observed results. We investigate base paring ability of these adenine analogues with thymine. The calculations on the intrinsic stability of these base pairs ascertain that all the adenine analogues form the hydrogen bonded Watson-Crick base pair with similar H-bonding energy as obtained for natural adenine-thymine base pair. In our study, we provide a microscopic origin of the low-energy absorption and emission peaks, observed experimentally.
    Citation
    Watson-Crick Base Pairing, Electronic and Photophysical Properties of Triazole Modified Adenine Analogues: A Computational Study 2015 New J. Chem.
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    New Journal of Chemistry
    DOI
    10.1039/C5NJ01566A
    Additional Links
    http://pubs.rsc.org/en/Content/ArticleLanding/2015/NJ/C5NJ01566A
    ae974a485f413a2113503eed53cd6c53
    10.1039/C5NJ01566A
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; KAUST Solar Center (KSC)

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