Hydrogen bonding interactions in nicotinamide Ionic Liquids: A comparative spectroscopic and DFT studies

详细信息    查看全文

• 作者：Madhulata Shukla ^{madhu1.shukla@gmail.com}
• 关键词：Nicotinamide Ionic Liquids ; Spectroscopic studies ; DFT calculation ; Hydrogen bonding
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 March 2017
• 年：2017
• 卷：1131
• 期：Complete
• 页码：275-280
• 全文大小：1052 K
• 卷排序：1131

文摘

Two new nicotiamide ILs, 1-methyl-3ethoxy carbonyl pyridinium iodide (mNicI)) and 1-methyl-3ethoxy carbonyl pyridinium trifilimide (mNicNTf2) has been synthesized. CH⋯X hydrogen bonding along with C⋯X interaction has been reported for the first time for the nicotinamide based ILs. IR frequency calculation reveals that CH stretching frequency shows blue shifts with change to a less electronegative anion. TD-DFT calculation on mNicI proved that pale yellow color of liquid is due to inherent charge transfer from iodide anion to pyridinium ring (n → π*).