Coupled cluster study of the phenyl-acetylide anion

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4 Citations (Scopus)

Abstract

Using coupled cluster theory with singles and doubles substitutions (CCSD) we have characterized the ground-state geometry and electronic structure of the phenyl acetylide anion (1) which has been recently isolated and characterized by NMR spectroscopy [Y. Tanaka et al., Chem. Asian. J. 1 (2006) 581]. Calculations indicate the bond in the acetylide moiety being an elongated triple carbon{single bond}carbon bond which becomes strengthened upon interaction with the Li+ ion. Fluorine substitution stabilizes the carbanion, as testified by the increase in the HOMO-LUMO energy gap. Minor structural problems encountered with the DFT-optimized geometries are also discussed.

Original languageEnglish
Pages (from-to)404-408
Number of pages5
JournalChemical Physics Letters
Volume454
Issue number4-6
DOIs
Publication statusPublished - 2008 Mar 20

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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