Exploring potential energy hypersurfaces
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Smeyers, N. J.; Melendez, F. J.; Smeyers, Y. G.
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Article
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1998
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John Wiley and Sons
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English
โ 298 KB
The potential energy hypersurfaces for the triple inversion, from chair to boat and โฃ to โค conformations, are explored theoretically in 3w x azabicyclo 3.3.1 nonan-9-one and its N-methyl derivative, by using ab initio quantum-mechanical calculations. Both compounds are precursors of rigid analogs of