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A density functional study of N-15 chemical shielding tensors in quinolines
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2009 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 476, no 4-6, 196-200 p.Article in journal (Refereed) Published
Abstract [en]

DFT calculations were carried out to characterize the N-15 shielding tensors in quinolines. This computational study is intended to shed light on the differences between two groups of quinolines: series A (7-chloro 4-aminoalkyls quinolines) and series B (quinolines, 3-, 5-, 6-, 8-amino quinolines and 4,8-dichloro quinoline). Unlike the quinolines in series B, the series A quinolines show considerable beta-hematin inhibition activity which is essential for quinoline-based drugs. The results show that the substitution position significantly affects the sigma(11) and sigma(22) components of N-15 shielding tensors of quinolines. The N-15 shielding components are noticeably different for the two series and can be related to their ability to interact with hematin. (C) 2009 Published by Elsevier B. V.

Place, publisher, year, edition, pages
2009. Vol. 476, no 4-6, 196-200 p.
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Chemical Sciences
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URN: urn:nbn:se:uu:diva-128385DOI: 10.1016/j.cplett.2009.06.046ISI: 000267762500015OAI: oai:DiVA.org:uu-128385DiVA: diva2:331476
Available from: 2010-07-22 Created: 2010-07-20 Last updated: 2017-12-12Bibliographically approved

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