p-Xylene

Three theoretical calculations were completed for the p-xylene molecule; the basis sets used were 6-21G, 6-31G, and DZV.
 
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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

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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
 
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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

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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.
 
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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.
 
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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.
 
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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.

Reference

1. http://cccbdb.nist.gov/ .  Dipole. Experimental data .  C10H8.



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p-Xylene

Created by Andrew Balliet and Jaime Hernandez
Based on template by A. Herráez as modified by J. Gutow
Page skeleton and JavaScript generated by export to web function using Jmol 14.1.8 2014-02-10 21:43: on Mar 8, 2014.