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 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.
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