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H/D isotope effect in methyl torsional interaction of acetone as calculated by a multicomponent molecular orbital method
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10.1063/1.3028540
/content/aip/journal/jcp/129/21/10.1063/1.3028540
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/21/10.1063/1.3028540

Figures

Image of FIG. 1.
FIG. 1.

(a) Equilibrium eclipsed-eclipsed (, ) and (b) top-of-barrier staggered-staggered (, ) conformers for . The same conformers can be assumed for and .

Image of FIG. 2.
FIG. 2.

Potential energy surface diagrams corresponding to methyl internal rotation for (a) , (b) , and (c) , as obtained by MC_MO calculations.

Image of FIG. 3.
FIG. 3.

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.

Tables

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Table I.

Comparison of experimental and theoretical rotational constants of acetone isotopomers obtained by the MC_MO method.

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Table II.

Comparison of experimental and theoretical moments of inertia of acetone isotopomers, as obtained by the MC_MO method.

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Table III.

Acetone methyl conformer energies relative to those of their respective eclipsed-eclipsed conformers.

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Table IV.

Optimized geometrical parameters of and for eclipsed-eclipsed ( and ) and staggered-staggered ( and ) conformers. indicates the H or D.

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Table V.

Calculated potential energy constants for methyl internal rotations in acetone isotopomers.

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Table VI.

Comparison of potential energy for methyl internal rotations in acetone isotopomers.

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/content/aip/journal/jcp/129/21/10.1063/1.3028540
2008-12-05
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: H/D isotope effect in methyl torsional interaction of acetone as calculated by a multicomponent molecular orbital method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/21/10.1063/1.3028540
10.1063/1.3028540
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