m-xylene
Figure 1: IR spectrum
3 of m-xylene
Table 1: significant oscillator strength values with
corresponding wavelength for the various basis sets (the UV Vis
data could not be found for this molecule)
Method
|
ground state to excited
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Oscillator strength (unitless)
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wavelength (nm)
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DZV
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3
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1.058708
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151.6
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DZV
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4
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1.443609
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150.5
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6-21G
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3
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0.959782
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143.83
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6-21G
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4
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1.426302
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143.5
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6-31G
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3
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0.969717
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147.1
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6-31G
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4
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1.433610
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146.6
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Table 2: Shows the dipole moment calculated using
the various methods
Method
|
Dipole moment (Debye)
|
DZV
|
0.465
|
6-21G
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0.411
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6-31G
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0.425
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Geometry optimization for the three highest levels of theory are
depicted below.
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Geometry optimized m-xylene from 6 -21G
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Bond lengths for 6-21G geometry
optimization. Literature3 values show C-C aromatic
bonds being 0.134 and 0.154 nm in length. with the H-C bond
being 0.109 nm.
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Geometry optimized m-xylene from 6 -31G |
Bond lengths for 6-31G geometry
optimization.
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Geometry optimized m-xylene from DZV
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Bond lengths for DZV geometry
optimization.
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Geometry optimized m-xylene from 6 -21G showing bond
angles
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Bond angles for geometry
optimized 6-21G. The literature3 gave a value of
122.1o for the aromatic angles, 111.6o for
the hydrogen carbon angle on the methyl groups and 120.8o
between the aromatic and methyl.
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Geometry optimized m-xylene from 6 -31G showing bond
angles |
Bond angles for geometry
optimized 6-31G.
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Geometry optimized m-xylene from DZV showing bond angles |
Bond angles for geometry optimized
DZV.
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Insert a caption for “m-xylene_OP_HOMO” here. |
Highest occupied molecular orbital
from DZV theory which was the best. HOMO was found by adding all
the electrons and dividing by 2. HOMO was molecular orbital 29.
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Insert a caption for “m-xylene_OP_LUMO” here. |
Lowest occupied molecular orbital
from DZV theory. LUMO was the next highest molecular orbital
after HOMO. LUMO was molecular orbital 30.
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Electrostatic potential for m-xylene
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Electrostatic
potential of the molecule from DZV basis set. The red area
represents the lowest electrostatic potential and blue
represents the highest electrostatic potential.
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Partial atomic charge for m-xylene
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Partial atomic charge on
m-xylene from best basis set DZV.
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3200 cm-1 vibrations
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3200 cm-1 vibrations of C-H on aromatic ring,
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3100 cm-1 vibrations
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3100 cm-1 vibrations
of C-H on the methyl groups.
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1800 cm-1 vibrations
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1800 cm-1 vibrations
of C-C bonds in aromatic ring.
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1600 cm-1 vibrations
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1600 cm-1 vibrations
of C-H on methyl. Shows the "wagging" motion.
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960 cm-1 vibrations
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960 cm-1 vibrations of
C-H on aromatic ring. Shows the "wagging" motion.
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500 cm-1 vibrations
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500 cm-1 vibrations of
C-H on aromatic ring. More specifically the "wagging" motion on
C2 and C5 in the compound.
Based on a template by A.
Herráez and J. Gutow
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