Chem3D Users Manual - CambridgeSoft

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The allyl radical, CH 2 =CHCH 2·, is a textbook example of resonance-enhanced stabilization: 6. Also in the Theory tab, set the Spin Multiplicity to 2. Administrator H C H 2 C CH 2 To examine Radicals with Spin Density surfaces: 1. From the File menu, choose New. 2. Type 1-propene in the ChemDraw Name=Struct text box. A molecule of 1-propene appears. Create a radical: H 2 C H C CH 2 1. Select the H9 hydrogen. 2. Press Delete. A dialog box appears asking if you want to turn off rectification. Chem3D is chemically intelligent, and knows that in most cases carbon atoms have four substituents. Radicals are one of the rare exceptions. 3. Click Turn Off Automatic Rectification. The propene radical is displayed. NOTE: If you are doing this tutorial with CSMOPAC, there is no Spin Multiplicity setting. This molecule is intended to be a radical, and setting the Spin Multiplicity ensures that it is. One of the best ways to view spin density is by mapping it onto the Total Charge Density surface. This allows you to see what portions of the total charge are contributed by unpaired electrons, or radicals. To view Spin Density mapped onto Total Charge Density Surface: 1. In the Properties tab, select Molecular Surfaces and Spin Density (use Shift-click). 2. Press Run. The calculation toolbar appears. When the calculation is finished, select the Trackball tool and rotate the model back and forth. It should be completely planar. 4. From the Calculations menu, point to Gaussian, and choose Minimize Energy. 5. In the Theory tab, set the Method to PM3, and the Wave Function to Open Shell (Unrestricted). 50 •Chem3D Tutorials CambridgeSoft Tutorial 9: Mapping Properties onto Surfaces
To complete this tutorial, you will need to adjust a number of surface settings. For convenience, activate the Surfaces toolbar. 5. On the Surfaces toolbar, choose Isocharge. The Isocharge tool appears. 1. From the View menu, point to Toolbars, and choose Surfaces. The Surfaces toolbar appears. Drag it into the workspace for added convenience. Surface Solvent radius Display mode Color Mapping 6. Set the isocharge to 0.0050. (The number in the middle is the current setting.) NOTE: Isovalues are used to generate the surface. You can adjust this value to get the display you want. The illustration below was made with the setting of 0.0050. Surface color Resolution HOMO/LUMO selection Isovalues Color A Color B 2. On the Surfaces toolbar, point to Surface and select Total Charge Density. The icon changes to denote the surface selected. 3. On the Surfaces toolbar, point to Display Mode and choose Translucent. 4. On the Surfaces toolbar, point to Color Mapping and choose Spin Density. Most of the surface is grey, indicating that there is no contribution to it from unpaired electrons. The areas of red centered over each of the terminal carbons is a visual representation of the expected delocalization of the radical—there is some radical character simultaneously on both of these carbons. Now, hide this surface: • Click the Surfaces icon to toggle the surface off. ChemOffice 2005/Chem3D Chem3D Tutorials • 51 Tutorial 9: Mapping Properties onto Surfaces
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Desktop Software Enterprise Solutio
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