TY - JOUR
T1 - Coupled cluster study of the phenyl-acetylide anion
AU - Pichierri, Fabio
N1 - Funding Information:
I thank Dr. Yoshiyuki Tanaka (Tohoku University) for providing a copy of [1] and for enlightening discussions. The Graduate School of Engineering and the Global COE program of Tohoku University are gratefully acknowledged for financial support.
PY - 2008/3/20
Y1 - 2008/3/20
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2008.02.033
DO - 10.1016/j.cplett.2008.02.033
M3 - Article
AN - SCOPUS:40849139006
SN - 0009-2614
VL - 454
SP - 404
EP - 408
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -