Theoretical study on planar anionic polysilicon chains and cyclic Si 6 anions with D6h symmetry

Masae Takahashi, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

The structures of neutral and anionic hydrogen-terminated oligomers (H-Sin-H: n = 2, 4, 6, 8) and silicon six-membered rings (c-Si 6) have been investigated using quantum-chemical methods to find stable planar polysilicon chains and aromatic silicon six-membered rings. Among 18 calculated molecules, planar equilibrium structures have been obtained for seven anionic chains (Si2H22-, Si 4H22-, Si4H2 4-, Si6H24-, Si6H 26-, Si8H24-, Si 8H26-) and three anionic six-membered rings (c-Si62-, c-Si64-, c-Si 66-). The number of π electrons formally accommodated in the out-of-plane π orbitals is the same as the number of silicon atoms and is independent of the number of doped electrons. An anionic six-membered ring, c-Si62-, shows a large negative value of nucleus-independent chemical shift (NICS), which indicates that c-Si 62- is an aromatic molecule.

Original languageEnglish
Pages (from-to)2433-2440
Number of pages8
JournalOrganometallics
Volume24
Issue number10
DOIs
Publication statusPublished - 2005 May 9

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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