p-Xylene
Three theoretical calculations were completed for the p-xylene
molecule; the basis sets used were 6-21G, 6-31G, and DZV.
|
|
Jmol0 will appear here.
|
|
|
Figure 1: The bond lengths measured via the DZV basis set for p-Xylene
|
|
Bond Lengths
Theoretical bond lengths were calculated via the three levels of theory.
Figure 1 shows the different bond lengths calculated via DZV basis set of p-Xylene.
The different bond lengths of p-xylene at basis set 6-21G & 6-31G are displayed in the link below.
|
|
Bond Angles
|
Jmol1 will appear here.
|
|
|
Figure 2: The bond angles measured via the DZV basis set for p-Xylene
|
|
Figure 2 shows the different bond angles of p-Xylene via DZV basis set.
For the different bond angles of p-Xylene at basis set 6-21G & 6-31G are displayed in the link below.
Link to 6-21G/6-31G Bond Angles
|
|
|
Jmol2 will appear here.
|
|
|
Figure 3: p-Xylene HOMO Display
|
|
HOMO
The highest occupied molecular orbital (HOMO) is the furthest shell from
the nucleus that contains electrons in an atom or molecule.
Figure 3 shows the calculated HOMO of the p-xylene
molecule. This was calculated using the DZV basis set.
|
|
LUMO
|
Jmol3 will appear here.
|
|
|
Figure 4: p-Xylene LUMO Display
|
|
The lowest unoccupied molecular orbital (LUMO) is the closest vacant electron shell to the nucleus.
Figure 4 shows the calculated LUMO of the p-xylene
molecule. This was calculated using the DZV basis set.
|
|
|
Jmol4 will appear here.
|
|
|
Figure 5: p-Xylene Electrostatic Potential Map
|
|
Electrostatic Potential
The
electrostatic potential map in figure 5 shows the
regions of electron density. The darker red region surrounding the
interior region of the aromatic ring has a higher electron density than
the blue regions
around the hydrogen atoms.
The electrostatic potential qualitatively illustrates the next to
sections where the calculated partial atomic charges and dipole moment
vectors of the p-xylene molecule are shown.
In addition, the electrostatic potential map displays the relative charge distribution and shape of the molecule.
Those two specific points, relative charge distribution and shape of the
molecule, are corroborated in the relative shape of the HOMO figure and
the polarity of the molecule in the calculated dipole moment.
|
|
|
Jmol5 will appear here.
|
|
|
Figure 6: Partial Atomic Charges of p-Xylene.
|
|
The
partial atomic charge for p-xylene shows the distribution of
electrons along the connected atoms.
Figure 6 shows the partial atomic charges of each atom in p-Xylene.
The dipole moment then is shown by the vectors in the section below.
|
|
|
Jmol6 will appear here.
|
|
|
Figure 7: Dipole Moment Vector of p-Xylene
|
|
Dipole Moment
Table 1: The calculated and experimental dipole moment of p-Xylene.
|
Dipole Moment (D)
|
6-21G
|
0.001909
|
6-31G
|
0.002018
| DZV
|
0.002927
|
Experimental¹
|
0.050
|
IR & UV-VIS
The vibrational frequency and UV-VIS of p-Xylene can be seen by clicking on the link below.
|
Created by Andrew Balliet and Jaime Hernandez
Based on template by A. Herráez as modified by J. Gutow
Using directory /Users/student/Documents/Jaime_Andy/WEBSITE/p-XYLENE/PARAXYLENE
adding JmolPopIn.js
...jmolApplet0
...adding Bond_Lengths.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/Jaime_Andy/WEBSITE/p-XYLENE/PARAXYLENE
...copying
file:/Users/student/Documents/Jaime_Andy/p-Xylene/PXYLENE-DZV.log
to
...compressing large data file to
/Users/student/Documents/Jaime_Andy/WEBSITE/p-XYLENE/PARAXYLENE/PXYLENE-DZV.log.gz
/Users/student/Documents/Jaime_Andy/WEBSITE/p-XYLENE/PARAXYLENE/PXYLENE-DZV.log.gz
...adding Bond_Lengths.spt
...jmolApplet1
...adding Bond_Angles.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/Jaime_Andy/WEBSITE/p-XYLENE/PARAXYLENE
...adding Bond_Angles.spt
...jmolApplet2
...adding HOMO.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/Jaime_Andy/WEBSITE/p-XYLENE/PARAXYLENE
...adding HOMO.spt
...jmolApplet3
...adding LUMO.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/Jaime_Andy/WEBSITE/p-XYLENE/PARAXYLENE
...adding LUMO.spt
...jmolApplet4
...adding Electrostatic_Potential.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/Jaime_Andy/WEBSITE/p-XYLENE/PARAXYLENE
...adding Electrostatic_Potential.spt
...jmolApplet5
...adding Partial_Atomic_Charges.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/Jaime_Andy/WEBSITE/p-XYLENE/PARAXYLENE
...adding Partial_Atomic_Charges.spt
...jmolApplet6
...adding Dipole_Moment.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/Jaime_Andy/WEBSITE/p-XYLENE/PARAXYLENE
...adding Dipole_Moment.spt