o-Dichlorobenzene
o-Dichlorobenzene is an aromatic ring with two chlorine
atoms that are
ortho,
which means next to one another. This colorless liquid is
poorly soluble in water but miscible with most organic
solvents.
6-21
This first diagram shows the structure of
the 6-21 geometric basis. Its the smallest of the three
ab initio groups.
It shows the bond angles and the bond
lengths between each atom. Most of the the lengths and angles
should be the same, so only the lengths and angles that are
different are shown.
6-31
This diagram shows the structure of the 6-31 geometric basis.
Its the second biggest of the three
ab initio groups.
This diagram also shows the bond angles and
lengths between each atom in the molecule.
DZV
This first diagram shows the structure of the
DZV geometric basis. Its the largest of the three
ab initio groups.
It also shows the bond lengths and angles
between each atom. This diagram is the best example to the
actual molecule in its most natural geometry. It's the best
example because it has the closest bond angles and lengths to
the natural geometry. Also, the dipole moment of the DZV
structure turned out to be 3.912128 Debye.
HOMO
HOMO is an acronym that stands for
Highest Occupied Molecular Orbital. Which is the 1-Pi
orbital.
To determine the HOMO, its the addition of
each atomic number and divided by two.
LUMO
LUMO is an acronym that stands for Lowest
Unoccupied Molecular Orbital. Which is the 2-Pi orbital.
To determine LUMO is by taking the value from
HOMO and adding 1 to it.
Molecular Electrostatic Potential
The molecular
electrostatic potential is the potential energy of a proton
at a particular location near a molecule. Which gives the
field around the molecule.
The field around the molecule represents
positive and negative electrostatic potential. The red
represents more negative and the attraction of the proton, and
blue represents the more positive and the repulsion of the
proton.
Partial Atomic Charges
The partial atomic charge of the molecule is the charge of
the atom based from the interactions from the other atoms
within the molecule.
Vibrational Frequencies
These frequencies were
chosen based on from the
IR
Spectrum. 1 These diagrams were chosen
from the main intense peaks from the IR spectrum.
Click the link below to
see the vibrational frequency at 1623 cm-1.
Click the link below to see the vibrational
frequency at 1409 cm
-1.
Click the link below to see the vibrational
frequency at 1126 cm
-1.
Click the link below to see the vibrational
frequency at 1107 cm
-1.
Click the link below to see the vibrational
frequency at 784 cm
-1.
UV-VIS Peaks
From
the data, a peak seemed to arise at around 190.5 nm with an
absorbance of 2.12e^-12.
2 The calculated wavelength
for 6.31 G came out to be 147.1 nm and 145.2 nm; 6.21 G came
out to be 144.33 nm and 142.3 nm; and DZV came out to be
150.3 nm and 149.0 nm.
References
(1)
http://webbook.nist.gov/. IR spectrum of
o-dichlorobenzene
(2)http://www.atmosphere.mpg.de/.
UV-VIS data of
o-dichlorobenzene
Based on
template by A. Herráez as modified by J. Gutow
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