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DOI: 10.1039/b004289g J. Chem. Soc., Perkin Trans. 2, 2000, 22692279 2269 This journal is The Royal Society of Chemistry 2000
 

Summary: 2
PERKIN
DOI: 10.1039/b004289g J. Chem. Soc., Perkin Trans. 2, 2000, 2269­2279 2269
This journal is © The Royal Society of Chemistry 2000
Equilibria of simple thioenol/thiocarbonyl pairs. Comparison with
the oxygen analogs and with the parent selenium and tellurium
systems. A theoretical study1
Stepan Sklenak,a,b
Yitzhak Apeloig*a,b
and Zvi Rappoport*b,c
a
Department of Chemistry, Technion - Israel Institute of Technology, Haifa 32000, Israel
b
The Lise Meitner-Minerva Center for Computational Quantum Chemistry
c
Department of Organic Chemistry, The Hebrew University, Jerusalem 91904, Israel
Received (in Cambridge, UK) 30th May 2000, Accepted 10th August 2000
First published as an Advance Article on the web 12th October 2000
Thiocarbonyl­thioenol and carbonyl­enol equilibria (CH3C( X)R H2C C(XH)R, X = S, O) were calculated
by high level ab initio and density functional quantum mechanical methods for R = H, Me, Et, i-Pr, i-Bu, t-Bu,

  

Source: Apeloig, Yitzhak - Department of Chemistry, Technion, Israel Institute of Technology
Sklenak, Stepan - Department of Chemical Physics, Jaroslav Heyrovsky Institute of Physical Chemistry

 

Collections: Chemistry