DFT evidence of unforeseen bending in linearly fused polycyclic rings of hexasilabenzenoids

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• 作者：Aayush D. Gupta ; Jyotsna S. Arora ; ^{josharora@gmail.com}
• 关键词：Hexasilabenzene ; Aromatic ; B3LYP ; Reorganizational energy ; Optoelectronics
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：1099
• 期：Complete
• 页码：87-91
• 全文大小：549 K
• 卷排序：1099

文摘

The structure of polycyclic hexasilabenzenoids (LF-PCHSBs) is evaluated at B3LYP. LF-PCHSBs (n = 1–14) show puckering along with ordered pair of ripples formation. LF-PCHSBs exhibit bending in the middle of the polycyclic system. The decreasing trend of reorganisation-energy in PCHSBs minimizes due to bending.