Phenol

Molecular orbital calculations for Phenol

Below shows the structure of the calculated phenol. Take note of how the structure is set up to promote lowest possible energy; such as the uniform ring and the oxygen having different bond angles from the Hydrogens on the ring to compensate for the non-linear OH.

Benzene rings normally having C-C bond lengths of 0.139 nm... C-O = 0.136 nm... C-H = 0.110 nm... and the C-O-H bond angle = 109 degrees.

The highest occupied molecular orbital showing the 2p orbitals

The lowest unoccupied molecular orbital showing the 2p anti-bonding orbitals

Electrostatic Potential and Labeled Partial Atomic Charges.

The oxygen is very electronegative and strips electrons away fro nearby atoms. The Aromatic ring is more positive near the center and more negative on the periphery as the electrons are drawn out of the ring and onto the hydrogens.

Further Information:
Excited State Energies of Phenol
Vibrational Energies of Phenol

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

Page skeleton and JavaScript generated by export to web function using Jmol 12.2.34 2012-08-09 20:37 on Feb 26, 2013.

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