Electronic structure and spectroscopic properties of 6-aminophenanthridine and its derivatives: Insights from density functional theory
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
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.
density functional theory, time-dependent density functional theory, electronic transition, fluorescence, excited state
Chemical Sciences Physical Sciences Mathematics
IdentifiersURN: urn:nbn:se:uu:diva-256199DOI: 10.1002/qua.24915ISI: 000354735600006OAI: oai:DiVA.org:uu-256199DiVA: diva2:840058
FunderSwedish Research CouncilCarl Tryggers foundation Knut and Alice Wallenberg Foundation