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	Optimized geometry of phenol

The image to the right is the best geometry optimization of phenol. The best geometry optimization was found to be the DZV level of theory. The DZV level of theory was determined to be the best because it gave values that were the closest to reported literature values of bond length for phenol.


	Insert a caption for HOMO of Phenol here.

The image to the left is the HOMO (highest occupied molecular orbital) of phenol. Phen has a total of 50 electrons present, 36 from the 6 carbons present, 8 from the oxygen, and 6 from the 6 hydrogens present. Therefore the highest occupied molecular orbital is the 25th molecular orbital. The best geometry optimization, the DZV level of theory, was used to calculate the molecular orbital diagram. These molecular orbitals shown are examples of bonding molecular orbitals.


	Insert a caption for LUMO of Phenol here.

The image to the right is the LUMO (lowest unoccupied molecular orbital) of phenol. This would be the 26th orbital because the molecule has 50 electrons, and they fill up to the 25 molecular orbitals with paired electrons. As can be seen from the image to the right, the molecular orbitals are antibonding orbitals. This means that the red and blue regions do not constructively interact.


	Insert a caption for Electrostatic Potential of Phenol here.

The image to the left is a live display of the electrostatic potential of phenol on the molecular surface. The best goemetry optimization was used for this calculation as well, which was the DZV level of theory.


	Insert a caption for Partial Atomic Charges of Phenol here.

The image to the right is the calculated dipole moments of the atoms of the phenol molecule. This was found using the DZV level of theory from the GAMESS package. The experimental values are as follows:

Level of calculation:    DZV        31G        21G
Dipole moment¹:        -1.822      -1.452    -1.631
Dipole moment:         -1.814      -1.769    -1.620

The units for all of the dipole moments are debeyes. The dipole moments that we calculated, the second row, are very similar to those found in the literature.

¹ Calculated Electric Dipole Moments for Water, http://cccbdb.nist.gov/dipole2.asp accessed Mar 5 2011.

IR of Phenol²

The above link is to an IR spectrum of phenol. The stretching of the C-H bond may be found around the 3400(1/cm) region. The bending of the bond angle of the C-H may be found around 700-800(1/cm). The bending of the C=C bond angle may be found between 1400-1800(1/cm). The stretching from the O-H may be found around 3200-3800(1/cm).

² Coblenz Society, Inc. Ir Spectrum of Phenol, http://webbook.nist.gov/cgi/cbook.cgi?ID=C108952&Units=SI&Type=IR-SPEC&Index=1#IR-SPEC

Based on template by A. Herráez as modified by J. Gutow

Page skeleton and JavaScript generated by export to web function using Jmol 12.0.26 2010-11-06 14:33 on Mar 1, 2011.

Using directory /Users/students/Documents/Alyssa and Heather/Phenol Webpage
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      ...adding Geometry_of_Phenol.spt
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