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Article
Substituent Effects on the Gas-Phase Acidity of Silane
Journal of the American Chemical Society (1989)
  • Mark S. Gordon
  • David E. Volk
  • David R. Gano
Abstract

In a previous paper, the gas-phase acidities of XHn compounds (X= C, N, 0, F, Si, P, S, Cl) were predicted with ab initio wave functions. At the MP4 level of theory with extended basis sets (6-311++G(3df,2pd)3 for second-period atoms and 6-3l++G- (3df,2pd) for third-period atoms], the calculated gas-phase acidities for these species were determined to be within 2 kcaljmol of experimental values. Similar results for the second period were obtained by DeFrees and McLean.

Disciplines
Publication Date
December, 1989
Publisher Statement
Reprinted (adapted) with permission from Journal of the American Chemical Society 111 (1989): 9273, doi:10.1021/ja00208a045. Copyright 1989 American Chemical Society.
Citation Information
Mark S. Gordon, David E. Volk and David R. Gano. "Substituent Effects on the Gas-Phase Acidity of Silane" Journal of the American Chemical Society Vol. 111 Iss. 26 (1989)
Available at: http://works.bepress.com/mark_gordon/88/