Ethyl anion preferred conformation

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AbstractAb initio architecture and torsional barrier for ethyl anion, C2H are analyzed using natural bond orbital methodology. The B3LYP/6‐311++G(3df,2p) 2‐kcal/mol torsional barrier between the preferred staggered and higher‐energy eclipsed conformer is calculated to be one‐third lower than for ethane. This decrease is largely attributed to reduced hyperconjugative stabilization of the equilibrium anion conformer compared to that for ethane. Proton removal is also predicted to cause opening of the ethane central CCH angle by 7°, attributed to decreased steric repulsion and to increased hyperconjugative stabilization accompanying angle widening in the ion. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005