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Electronic structure and spectroscopic properties of 6-aminophenanthridine and its derivatives: Insights from density functional theory
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2015 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 115, no 13, 846-852 p.Article in journal (Refereed) Published
Abstract [en]

6-Aminophenanthridine (6AP) and its derivatives show important biological activities as antiprion compounds and inhibitors of the protein folding activity of the ribosome. Both of these activities depend on the RNA binding property of these compounds, which has been recently characterized by fluorescence spectroscopy. Hence, fundamental insights into the photophysical properties of 6AP compounds are highly important to understand their biological activities. In this work, we have calculated electronic structures and optical properties of 6AP and its three derivatives 6AP8CF(3), 6AP8Cl, and 6APi by density functional theory (DFT) and time-dependent density functional theory (TDDFT). Our calculated spectra show a good agreement with the experimental absorption and fluorescence spectra, and thus, provide deep insights into the optical properties of the compounds. Furthermore, comparing the results obtained with four different hybrid functionals, we demonstrate that the accuracy of the functionals varies in the order B3LYP>PBE0>M062X>M06HF.

Place, publisher, year, edition, pages
2015. Vol. 115, no 13, 846-852 p.
Keyword [en]
density functional theory, time-dependent density functional theory, electronic transition, fluorescence, excited state
National Category
Chemical Sciences Physical Sciences Mathematics
Identifiers
URN: urn:nbn:se:uu:diva-256199DOI: 10.1002/qua.24915ISI: 000354735600006OAI: oai:DiVA.org:uu-256199DiVA: diva2:840058
Funder
Swedish Research CouncilCarl Tryggers foundation Knut and Alice Wallenberg Foundation
Available from: 2015-07-06 Created: 2015-06-22 Last updated: 2017-12-04Bibliographically approved

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Sanyal, BiplabSanyal, Suparna

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