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<div class="moz-cite-prefix">On 04/24/2017 08:05 PM, Kathryn
Elizabeth Morris wrote:<br>
</div>
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<p>On capsule 9, I am still trying to figure it out. On the
example graph, it shows two wells, the a dot at the bottom of
each of them. What energies are these associated with? I am
confused on what they mean.</p>
<p><br>
</p>
<p>Thanks,</p>
<p>Katie Morris</p>
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<br>
<p><font face="serif">Look below the graph -- there are some
pictures of a molecule undergoing and SN2 reaction. Going
across the page from left to right you have</font></p>
<p><font face="serif"><br>
</font></p>
<p><font face="serif">1. A neutral CH3Cl molecule and a Chlorine
ion</font></p>
<p><font face="serif">2. A system in which the reaction is
starting with the Chlorine ion attacking from the bottom</font></p>
<p><font face="serif">3. A system representing the "transition structure"</font></p>
<p><font face="serif">4. A system in which re reaction is completing
with the other Chlorine atom about to be ejected from the top</font></p>
<p><font face="serif">5. A neutral </font><font face="serif">CH3Cl
molecule and a Chlorine ion</font></p>
<p><font face="serif"><br>
</font></p>
<p><font face="serif">Numbers 4 and 5 are energetically identical 2
and 1 based on symmetry. So you really only have to a few
calculations to determine the three energies.</font></p>
<p><font face="serif"><br>
</font></p>
<p><font face="serif">1. You need to add the energy of the neutral
molecule to that of the chlorine ion</font></p>
<p><font face="serif">2. You need to find the energy of the "van der
Walls complex" (this requires scanning in redundant coordinates)<br>
</font></p>
<p><font face="serif">3. You need to find the energy of the transition
state (can be done as part of previous calculation)<br>
</font></p>
<p><font face="serif"><br>
</font></p>
<p><font face="serif">Those three numbers represent the energies of
the horizontal lines on the graph. You should be able to calculate
the changes in energy accordingly.</font></p>
<p><font face="serif"><br>
</font></p>
<p><font face="serif"><br>
</font></p>
<p><font face="serif"></font><br>
</p>
<pre class="moz-signature" cols="72">--
Andrew J. Pounds, Ph.D. (<a class="moz-txt-link-abbreviated" href="mailto:pounds_aj@mercer.edu">pounds_aj@mercer.edu</a>)
Professor of Chemistry and Computer Science
Mercer University, Macon, GA 31207 (478) 301-5627
<a class="moz-txt-link-freetext" href="http://faculty.mercer.edu/pounds_aj">http://faculty.mercer.edu/pounds_aj</a>
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