A theoretical study on the reaction of diazocompounds with C₇₀ fullerene

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• 作者：Zahra Rostami^a ; ^{zahrarostami.pnu@gmail.com} ; Javad Hosseini^b ; Ataollah Panahyab^c
• 关键词：Fullerene ; DFT ; Cycloaddition ; Nanostructure
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：1 February 2017
• 年：2017
• 卷：394
• 期：Complete
• 页码：178-182
• 全文大小：1712 K
• 卷排序：394

文摘

Functionalization of a C70 with diazocompounds was studied by DFT. Stability [5,6]-fulleroids shows the same trend to that observed experimentally. The reaction energy is in the range of −23.3 to −37.7 kcal/mol. Orbital analysis explains the experimentally observed UV–vis spectrums. Theoretical 1H NMR results are in excellent agreement with the experimental.