Aniline

Aniline

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The bond length of formaldehyde was found using different energy levels. The lengths between the two hydrogens, carbon, and oxygen were found using AM1 energy level.

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The bond angles of formaldehyde was found using different energy levels,as well. The lengths between the two hydrogen's, carbon, and oxygen were found using AM1 energy level.

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The next length was found using energy level 6-21G.

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The angles between each bond were also find at the 6-21G energy level.

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A higher level of theory than 6-21G, was used to find the lengths, this energy level was 6-31G.

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Using 6-31G the bond angles were found as well.

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The final energy used to find bond length between the different atoms was DZV, this was the highest level of theory used to detect bond length.

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DZV Bond Angles were found.

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	CLICK IMAGE TO ACTIVATE 3D Insert a caption for DZV HOMO 25 here.

The Highest Occupied Molecular Orbital (HOMO) is the 25th orbital for aniline, as determined by adding all the electrons up and dividing them by two as there are two electrons for each orbital.

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The Lowest Unoccupied Molecular Orbital (LUMO) is the orbital just one above the Highest Occupied Molecular Orbital, for formaldehyde that orbital is 26.

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The electrostatic potential of the molecule shows where the highest and lowest potentials are in the orbitals. The blue color shows where the electrostatic potential is the highest while the red shows where it is the lowest.

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The partial atomic charges of each atom are calculated via the distribution of the electrons in the chemical bond between the atoms.

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Aniline has many different vibrations.This is one example of the way it can vibrate, it is the 17th movement the molecule does.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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	CLICK IMAGE TO ACTIVATE 3D Insert a caption for Vibration 35 here.

This is one example of the way aniline is able to vibrate.

	Jmol31 will appear here.
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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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	CLICK IMAGE TO ACTIVATE 3D Insert a caption for Vibration 38 here.

This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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This is one example of the way aniline is able to vibrate.

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	CLICK IMAGE TO ACTIVATE 3D Insert a caption for Vibration 42 here.

This is one example of the way aniline is able to vibrate.

Table 1: Significant oscillator strengths were found on the molecule and their corresponding Hz.That was then converted to (nm) to find the value of the UV-Vis absorptions.

Oscillator Strength (unitless)	Hz	Wavelength (nm)
1.37	1.96e15	152.7
0.854	2.03e15	147.97
0.484	1.03e15	291.0
0.143	2.45e15	122.3

From NIST⁵ the literature value for aniline wavelengths were about 225, 320 and 370 nm according to its IR spectrum, as showing in Figure 1.

Figure 1: Graph on the UV-Vis spectrum for aniline. Taken from NIST. The peaks correspond to the wavelengths detected from the UV-Vis.⁵

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

Page skeleton and JavaScript generated by export to web function using Jmol 14.4.3_2016.03.02 2016-03-02 09:52 on Mar 3, 2016.

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