Benzaldehyde
Below is the data and results from the procedure described previously.
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Pictured above is the optimized geometry.
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From the higher levels of theory, this is the
optimized geometry of benzaldehyde.
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This figures shows the HOMO, if parts are hard
to see, clicking 3D will allow the manipulation of the molecule. |
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With the oxygen atom having eight electrons, each
carbon holding six and the hydrogens holding one, the total amount
of molecular orbitals holding
electrons is 28. To the left is the 28th orbital (HOMO) and its
configuration. The color change depicts the change in sign of the
orbitals.
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This figure shows the LUMO. Clicking the figure will allows its manipulation.
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With benzaldehyde holding 28 orbitals with
electrons, the 29th orbital is considered the LUMO due to no electrons
occupying the orbital. To the right is the configuration of the
LUMO.
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The electrostatic potential for the molecule is pictured above.
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The figure to the left shows the electrostatic
potential of each of the atoms in the molecule.The red shading
symbolizes that there is a high electron density while the blue shows a
low density. With oxygen being more electronegative, this result was
predicted with more electrons being drawn to the oxygen side of the
molecule. Because of the aromatic ring, there is a slightly lower
electron density focused on the center of the ring, with each of the
hydrogens not having much density surrounding them.
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Pictured is the partial atomic charges for the molecule.
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Partial atomic charges are similar to the
electrostatic
potential with showing that the more electronegative atom in the
molecule will draw more electrons to it making it have a more partial
negative charge. In this case, oxygen is more negative while carbon
bonded to it is
partially positive. The carbons in the aromatic ring furthest away from
the oxygen have a negative charge while as the carbons closer to the
oxygen, they get progressively more positive.
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From the Ground State to Exited State 4 Energies
Level of Theory
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UV-Vis transtion energy (Wavenumber)
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621-G
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65967.97
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631-G
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64074.46
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DZV
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62448.39
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Vibrational
frequencies
Based on template by A.
Herráez as modified by J. Gutow
Using directory /Users/student/Desktop/AG and C/Main Directory (AGCF)/BZ'
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