Show simple item record

dc.contributor.authorDas, Shubhajit
dc.contributor.authorSamanta, Pralok Kumar
dc.contributor.authorPati, Swapan
dc.date.accessioned2015-09-29T05:27:30Z
dc.date.available2015-09-29T05:27:30Z
dc.date.issued2015
dc.identifier.citationWatson-Crick Base Pairing, Electronic and Photophysical Properties of Triazole Modified Adenine Analogues: A Computational Study 2015 New J. Chem.
dc.identifier.issn1144-0546
dc.identifier.issn1369-9261
dc.identifier.doi10.1039/C5NJ01566A
dc.identifier.urihttp://hdl.handle.net/10754/578793
dc.description.abstractWe 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.
dc.language.isoen
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2015/NJ/C5NJ01566A
dc.rightsArchived with thanks to New J. Chem.
dc.titleWatson-Crick Base Pairing, Electronic and Photophysical Properties of Triazole Modified Adenine Analogues: A Computational Study
dc.typeArticle
dc.contributor.departmentKAUST Solar Center (KSC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalNew Journal of Chemistry
dc.eprint.versionPost-print
dc.contributor.institutionNew Chemistry Unit, and Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064, India
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personSamanta, Pralok Kumar
refterms.dateFOA2016-09-17T00:00:00Z


Files in this item

Thumbnail
Name:
C5NJ01566A.pdf
Size:
1.169Mb
Format:
PDF
Description:
Accepted Manuscript

This item appears in the following Collection(s)

Show simple item record