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Hydroxide Attack on Acetylene: Theoretical Structures and Energies

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O. Dolgounitcheva,^† V. G. Zakrzewski,^† and J. V. Ortiz*^†

Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131-1096

J. Phys. Chem. A, 1997, 101 (9), pp 1758–1762

DOI: 10.1021/jp962984d

Publication Date (Web): February 27, 1997

Section:

Physical Organic Chemistry

Abstract

Several C₂H₃O^- species resulting from the interaction of acetylene and hydroxide have been characterized with ab initio calculations. MP2 geometry optimizations were performed with augmented, correlation-consistent, polarized-valence, double-ζ basis sets. The total energies of the most crucial structures were also recalculated at the QCISD(T) level with MP2-optimized geometries. Nine structures corresponding to local minima have been found at the MP2 level, their stability decreasing in the following order: acetaldehyde enolate anion > acetyl anion ≈ ethynide−water complex > ethenyloxy anion ≈ vinyloxy anion. The ethynide−water complex is either the most stable product of the reaction of hydroxide with acetylene or at least an initial stable intermediate.

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This article has been cited by 1 ACS Journal articles (1 most recent appear below).

The Reaction of Acetylene with Hydroxyl Radicals
Juan P. Senosiain, Stephen J. Klippenstein, and James A. Miller
The Journal of Physical Chemistry A2005 109 (27), 6045-6055
- The Reaction of Acetylene with Hydroxyl Radicals
  Juan P. Senosiain, Stephen J. Klippenstein, and James A. Miller
  The Journal of Physical Chemistry A2005 109 (27), 6045-6055
  The potential energy surface for the reaction between OH and acetylene has been calculated using the RQCISD(T) method and extrapolated to the complete basis-set limit. Rate coefficients were determined for a wide range of temperatures and pressures, based ...
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