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<meta name="author" content="Wes and Tasha" />
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<title>Ethylbenzene</title>
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var jmollocaljspath = "."; // where Jmol.js is to be found locally
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<body style="color: rgb(0, 0, 0); background-color: rgb(102, 255, 255);"
onload="scriptbuttonJmol('EB_plain.spt')">
<div id="JmolPane" class="JmolPanels">
<div id="Jmol0" class="JmolDiv"> <img src="EB_plain.png"
alt="still of jmol image" style="height: 100%; width: 100%;" /> </div>
</div>
<div id="mainPane" class="textPanels">
<div id="mainContent" class="content">Ethylbenzene<br />
<br />
The buttons will change the display to the right.&nbsp; <br />
<table style="text-align: center; width: 100%;" border="1"
cellpadding="2" cellspacing="2">
<tbody>
<tr>
<td>
<script type="text/javascript">
var script = "script EB_plain.spt";
document.write(jmolButton(script, "EB plain"));
</script><br />
</td>
</tr>
</tbody>
</table>
<br />
Below is a table of selected bond lengths and angles.<br />
<table style="text-align: left; left: 7px; width: 316px;" border="1"
cellpadding="2" cellspacing="2">
<tbody>
<tr>
<td><br />
</td>
<td>3-21G</td>
<td>6-31G</td>
<td>DZV</td>
<td>Literature</td>
</tr>
<tr>
<td>C-C(ring)</td>
<td>1.3922</td>
<td>1.3954</td>
<td>1.4033</td>
<td>1.399**</td>
</tr>
<tr>
<td>Tertiary carbon, angle exterior to ring</td>
<td>118.55</td>
<td>118.81</td>
<td>118.87</td>
<td><br />
</td>
</tr>
<tr>
<td>Tertiary carbon, angle interior to ring</td>
<td>122.90</td>
<td>122.38</td>
<td>122.26</td>
<td><br />
</td>
</tr>
</tbody>
</table>
Table 7 - Selected bond lengths and angles.<br />
<br />
Again we see the smaller 6-31G basis set producing values closer to
those measured.&nbsp; <br />
<br />
<table style="text-align: center; width: 100%;" border="1"
cellpadding="2" cellspacing="2">
<tbody>
<tr>
<td>
<script type="text/javascript">
var script = "script EB_spin_lengths.spt";
document.write(jmolButton(script, "EB spin lengths"));
</script><br />
</td>
</tr>
</tbody>
</table>
<br />
<table style="text-align: center; width: 100%;" border="1"
cellpadding="2" cellspacing="2">
<tbody>
<tr>
<td>
<script type="text/javascript">
var script = "script EB_spin_angles.spt";
document.write(jmolButton(script, "EB spin angles"));
</script><br />
</td>
</tr>
</tbody>
</table>
Press the button below to display ethylbenzene's generated HOMO.
<table style="text-align: center; width: 100%;" border="1"
cellpadding="2" cellspacing="2">
<tbody>
<tr>
<td>
<script type="text/javascript">
var script = "script EB_spin_HOMO.spt";
document.write(jmolButton(script, "EB spin HOMO"));
</script><br />
</td>
</tr>
</tbody>
</table>
<br />
Displayed is the pi bonds about the conjugated ring.&nbsp; <br />
<br />
The button below will display the vibrational motion associated with
820.05 cm^-1, and can be attributed to rotation of the conjugated ring
carbons.<br />
<br />
<table style="text-align: center; width: 100%;" border="1"
cellpadding="2" cellspacing="2">
<tbody>
<tr>
<td>
<script type="text/javascript">
var script = "script EB_820_05_cm_-1.spt";
document.write(jmolButton(script, "EB 820.05 cm^-1"));
</script><br />
</td>
</tr>
</tbody>
</table>
The motion associated with 901.9cm^-1 can be displayed by pressing the
button below.&nbsp; The motion is the rotation of hydrogen atoms about
the conjugated ring.<br />
<table style="text-align: center; width: 100%;" border="1"
cellpadding="2" cellspacing="2">
<tbody>
<tr>
<td>
<script type="text/javascript">
var script = "script EB_901_9_cm_-1.spt";
document.write(jmolButton(script, "EB 901.9 cm^-1"));
</script><br />
</td>
</tr>
</tbody>
</table>
Press the button below to show the motion associated with 3288.34 cm^-1
and it can be attributed to C-H stretching.<br />
<table style="text-align: center; width: 100%;" border="1"
cellpadding="2" cellspacing="2">
<tbody>
<tr>
<td>
<script type="text/javascript">
var script = "script EB_3288_04_cm_-1.spt";
document.write(jmolButton(script, "EB 3288.04 cm^-1"));
</script><br />
</td>
</tr>
</tbody>
</table>
Below is the button for 3416.72 cm^-1. vibrations<br />
<table style="text-align: center; width: 100%;" border="1"
cellpadding="2" cellspacing="2">
<tbody>
<tr>
<td>
<script type="text/javascript">
var script = "script EB_3416_72_cm_-1.spt";
document.write(jmolButton(script, "EB 3416.72 cm^-1"));
</script><br />
</td>
</tr>
</tbody>
</table>
<br />
<br />
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Based on template by A. Herráez as modified by J. Gutow
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<div id="creationdiv" style="text-align: right;"> <small>Page skeleton
and JavaScript generated by export to web function using <a
href="http://jmol.sourceforge.net">Jmol 11.8.20 2010-02-28 19:28</a>
on Mar 31, 2010.</small><br />
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<div id="logdiv" style="display: none;">
<pre>Using directory /Users/Shared/Wes and Natasha transferred/Website
adding JmolPopIn.js
...jmolApplet0
...adding EB_plain.png
...copying
/Users/Shared/Wes and Natasha transferred/Ethylbenzene/eB_AM1_AM1_AM1_DZV_maxx.log
to
...compressing large data file to

/Users/Shared/Wes and Natasha transferred/Website/eB_AM1_AM1_AM1_DZV_maxx.log.gz
...adding EB_plain.spt
...jmolApplet1
...adding EB_spin_lengths.png
...adding EB_spin_lengths.spt
...jmolApplet2
...adding EB_spin_angles.png
...adding EB_spin_angles.spt
...jmolApplet3
...adding EB_spin_HOMO.png
...adding EB_spin_HOMO.spt
...jmolApplet4
...adding EB_820_05_cm_-1.png
...copying
/Users/Shared/Wes and Natasha transferred/Ethylbenzene/eB_AM1_AM1_AM1_DZV_maxx_Hessian.log
to
...compressing large data file to

/Users/Shared/Wes and Natasha transferred/Website/eB_AM1_AM1_AM1_DZV_maxx_Hessian.log.gz
...adding EB_820_05_cm_-1.spt
...jmolApplet5
...adding EB_901_9_cm_-1.png
...adding EB_901_9_cm_-1.spt
...jmolApplet6
...adding EB_3288_04_cm_-1.png
...adding EB_3288_04_cm_-1.spt
...jmolApplet7
...adding EB_3416_72_cm_-1.png
...adding EB_3416_72_cm_-1.spt

</pre>
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