Theoretical insight into the impact of sumanene functionalization with BH and NH groups on its ozone addition features

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• 作者：Elham Tahmasebi^a ; Zeinab Biglari^a ; ^{biglari.z@lu.ac.ir} ; Ehsan Shakerzadeh^b
• 关键词：Sumanene ; Ozone ; NH-Functionalization ; BH-Functionalization ; DFT calculations ; AIM theory
• 刊名：Vacuum
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：136
• 期：Complete
• 页码：82-90
• 全文大小：4374 K
• 卷排序：136

文摘

Ozone add covalently to pristine and functionalized sumanene. Functionalization effect electronic features of sumanene. The O3 addition energy increase by BH-functionalization.