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Dimethyl Peroxide
Structure of this molecule.
The
best geometry for the highest level of theory are below for the UHF and
RHF calculations for bond angle and bond length.
The HOMO and LUMO were calculated and shown below.
The HOMO is molecular orbital 17, which was calculated from the sum of electrons (34) divided by 2.
The LUMO is molecular orbital 18, which is one more orbital from the HOMO.
The UHF and RHF calculations for dimethyl peroxide partial charges are shown below.
The partial charges are derived from the
partial positive and negative charges distributed throughout the bonds.
The electrostatic potential is shown below.
The blue is the highest potential, red is the lowest potential, and the green is the intermediate potential.
A IR spectum was not obtained for this molecule. The calculated vibrations are shown below.
This stretch was calculated to 1360 cm-1 and shows a stretch of the C-O bonds.
This stretch was calculated to 1590 cm-1 and shows a wag of the C-H bonds.
This stretch was calculated to 3200 cm-1 and shows a stretch of the C-H bonds.
Dipole moments were also calculated and listed in Table 1.
Table 1: List of dipole moments for all level of theory.
Theory Level
Dipole Moment (Debye)
AM1
0.000012
PM3
0.000015
RHF 6-21G
0.000155
RHF 6-31G
0.000155
RHF DZV
0.000168
UHF 6-21G
0.000059
UHF 6-31G
0.000047
UHF DZV
0.000045
The literature states4
that there is no dipole moment for dimethyl peroxide due to its
symmetry. This then explains why the dipole moments calculated are very
small and close to zero.
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