Synthesis of a novel 5a,10a-dihydroxy-5aH-[1,3]dioxolo[4,5-f] indeno[1,2-b]benzofuran-10(10aH)-one their XRD, FTIR, NMR and DFT studies

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• 作者：Komal Aggarwal ; Jitender M. Khurana ; ^{jmkhurana1@yahoo.co.in} ; ^{jmkhurana@chemistry.du.ac.in}
• 关键词：X-ray crystallography ; FTIR spectroscopy ; NMR ; DFT
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1130
• 期：Complete
• 页码：739-747
• 全文大小：1964 K
• 卷排序：1130

文摘

A novel indenofuran (1) was synthesized. The crystal structure of the title compound has been solved by X-ray diffraction. The molecular structure and vibrational frequencies were calculated by B3LYP method and compared with experimental data. NMR spectrum was recorded and compared with experimental. HOMO-LUMO and MEP analysis were also carried out.