A density functional study of ¹⁵N chemical shielding tensors in quinolines

详细信息    查看全文

• 作者：Hadi Behzadi ; Mehdi D. Esrafili ; Javad Beheshtian ; Nasser L. Hadipour ; David van der Spoel
• 刊名：Chemical Physics Letters
• 出版年：2009
• 出版时间：16 July 2009
• 年：2009
• 卷：476
• 期：4-6
• 页码：196-200
• 全文大小：412 K

文摘

DFT calculations were carried out to characterize the ¹⁵N 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 β-hematin inhibition activity which is essential for quinoline-based drugs. The results show that the substitution position significantly affects the σ₁₁ and σ₂₂ components of ¹⁵N shielding tensors of quinolines. The ¹⁵N shielding components are noticeably different for the two series and can be related to their ability to interact with hematin.