Spectroscopic (FT-IR, FT-Raman, UV, ¹H and ¹³C NMR) profiling and computational studies on methyl 5-methoxy-1H-indole-2-carboxylate: A potential precursor to biologically active molecules

详细信息    查看全文

• 作者：Maha S. Almutairi^a ; S. Xavier^b ; ^c ; M. Sathish^b ; ^d ; Hazem A. Ghabbour^a ; ^e ; S. Sebastian^b ; S. Periandy^f ; Reem I. Al-Wabli^a ; Mohamed I. Attia^a ; ^g ;
• 关键词：5-Methoxyindole ; FT-IR ; FT-Raman ; HOMO-LUMO ; NLO
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 April 2017
• 年：2017
• 卷：1133
• 期：Complete
• 页码：199-210
• 全文大小：871 K
• 卷排序：1133

文摘

DFT investigations on C11 H11NO3, a potential precursor to bioactive compounds. FT-IR, FT-Raman, 1H and 13C NMR spectral analyses were recorded. The geometrical parameters confirm the XRD data. The HOMO-LUMO and NLO properties of the title molecule were calculated.