(a) Equilibrium eclipsed-eclipsed (, ) and (b) top-of-barrier staggered-staggered (, ) conformers for . The same conformers can be assumed for and .
Potential energy surface diagrams corresponding to methyl internal rotation for (a) , (b) , and (c) , as obtained by MC_MO calculations.
Relationships between exponent values of protons and deuterons and methyl internal rotations for (a) , (b) , and [(c) and (d)] , as obtained by MC_MO calculations.
Comparison of experimental and theoretical rotational constants of acetone isotopomers obtained by the MC_MO method.
Comparison of experimental and theoretical moments of inertia of acetone isotopomers, as obtained by the MC_MO method.
Acetone methyl conformer energies relative to those of their respective eclipsed-eclipsed conformers.
Optimized geometrical parameters of and for eclipsed-eclipsed ( and ) and staggered-staggered ( and ) conformers. indicates the H or D.
Calculated potential energy constants for methyl internal rotations in acetone isotopomers.
Comparison of potential energy for methyl internal rotations in acetone isotopomers.
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