spartanbutene - 1 An Experimental and Computational...

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1 An Experimental and Computational Investigation of the Dehydration of 2-Butanol Summary . 2-Butanol will be dehydrated to a mixture of 1-butene and cis - and trans -2-butene using the method described in the lab text, Williamson, et. al . The product distribution will be determined by gas chromatography (GC). Steric energies of all possible product molecules will be calculated by Molecular Mechanics (MM) and heats of formation will be calculated using AM1 semi-empirical Molecular Orbital (MO) calculations. Calculated and experimental energies will be compared and an assessment of the calculations will be made. The SPARTAN ’04 computer program will be used for the calculations, which will be done in the Chemistry Resource Center (CRC). I. T UTORIAL ON THE USE OF THE SPARTAN COMPUTER PROGRAM . This tutorial describes the use of SPARTAN. After logging onto the computer, launch the program by double-clicking (left mouse button) on the SPARTAN icon on your desktop, or in the Windows Programs menu. You will typically use the left mouse button to select items. The right button will be used to move the model around in the window and to manipulate its structure. After launching SPARTAN, click on “File” in the menu bar, and then on “New” in the pull-down menu. A new “Builder” window will appear with a “fragment” window on its right. Click on the double-bonded carbon in the “fragment” window, move the cursor into the “Builder” window, and click once to deposit the carbon double-bond fragment onto the “Builder” window. The fragment may have a different orientation than that shown here. Moving the mouse with the left mouse button depressed rotates the fragment in the XY directions. <LEFT> Moving the mouse with the left mouse button depressed while also holding down the <SHIFT> key rotates the fragment about the Z-axis (out of the screen). <LEFT><SHIFT> Moving the mouse with the right mouse button depressed moves the molecule or fragment around the window. <RIGHT> Rotate the fragment so that you can clearly see the double bond portion, make sure that you still have the >C= fragment selected from the builder menu, then position the cursor on the end of the double bond and left-click again. This should produce a carbon-carbon double bond. Now select the tetrahedral sp
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spartanbutene - 1 An Experimental and Computational...

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