Chem3D Users Manual - CambridgeSoft

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Administrator 3. Click in the model window. A text box appears. 4. Type PhO- and press the Enter key. A phenoxide ion model appears. • For the last two monosubstituted nitro phenols, first, select the nitro group using the Select Tool and press the Delete key. Add the nitro group at the meta (H9) or ortho (H8) position and repeat the analysis. The data from this series of analyses are shown below. The substitution of a nitro group at para, meta and ortho positions shows a decrease in negative charge at the phenoxy oxygen in the order meta>para>ortho, where ortho substitution shows the greatest reduction of negative charge on the phenoxy oxygen. You can reason from this data that the phenoxy ion is stabilized by nitro substitution at the ortho position. NOTE: All the monosubstituted phenols under examination are even electron closed shell systems and are assumed to have Singlet ground state. No modifications by additional keywords are necessary. The default RHF computation is used. 5. From the MOPAC Interface submenu of the Calculations menu, choose Minimize Energy. 6. On the Theory tab, choose PM3. This automatically selects Mulliken from the Charges list. 7. On the Property tab, select Charges. 8. Click Run. To build para-nitrophenoxide ion: 1. Click the Text Building tool. 2. Click H10, type NO2, and then press the Enter key. Para nitrophenoxide ion is formed. Perform minimization as in the last step. Phenoxide p-Nitro m- Nitro o-Nitro C1 0.39572 C1 0.41546 C1 0.38077 C1 0.45789 C2 -0.46113 C2 -0.44929 C2 -0.36594 C2 -0.75764 C3 -0.09388 C3 -0.00519 C3 -0.33658 C3 0.00316 C4 -0.44560 C4 -0.71261 C4 -0.35950 C4 -0.41505 C5 -0.09385 C5 -0.00521 C5 -0.10939 C5 -0.09544 C6 -0.46109 C6 -0.44926 C6 -0.41451 C6 -0.38967 O7 -0.57746 O7 -0.49291 O7 -0.54186 O7 -0.48265 H8 0.16946 H8 0.18718 H8 0.21051 N8 1.38805 H9 0.12069 H9 0.17553 N9 1.31296 H9 0.16911 H10 0.15700 N10 1.38043 H10 0.19979 H10 0.17281 H11 0.12067 H11 0.17561 H11 0.14096 H11 0.13932 H12 0.16946 H12 0.18715 H12 0.17948 H12 0.18090 O13 -0.70347 O13 -0.65265 O13 -0.71656 O14 -0.70345 O14 -0.64406 O14 -0.65424 192•MOPAC Computations <strong>CambridgeSoft</strong> Computing Properties
Example 4 Calculating the Dipole Moment of meta- Nitrotoluene Create a model of m-nitrotoluene: 1. From the File menu, choose New Model. 2. Click the Text Building tool. 3. Click in the model window. A text box appears. 4. Type PhCH3 and press the Enter key. A model of toluene appears. Reorient the model using the Trackball tool until it is oriented like the model shown in step 8. 5. From the Edit menu, choose Select All. 6. Select Show Serial Numbers from the Model Display submenu of the View menu. NOTE: Show Serial Numbers is a toggle. When it is selected, the number 1 displays in a frame. 7. With the Text Building tool, click H(11), and then type NO2 in the text box that appears. 8. Press the Enter key. A model of m-nitrotoluene appears. Use MOPAC to find the dipole moment: 1. From the MOPAC Interface submenu of the Calculations menu, choose Minimize Energy. 2. On the Theory tab, choose AM1. 3. On the Property tab, select Polarizabilities. 4. Click Run. The following table is a subset of the results showing the effect of an applied electric field on the first order polarizability for m-nitrotoluene. Applied field (eV) alpha xx alpha yy alpha zz 0.000000 108.23400 97.70127 18.82380 0.250000 108.40480 97.82726 18.83561 0.500000 108.91847 98.20891 18.86943 The following table contains the keywords automatically sent to MOPAC and those you can use to affect this property. Keyword Description POLAR (E=(n1, n2, n3)) Automatically sent to MOPAC to specify the polarizablity routine. n is the starting voltage in eV. The default value is E = 1.0. You can reenter the keyword and another value for n to change the starting voltage. ChemOffice 2005/<strong>Chem3D</strong> MOPAC Computations • 193 Computing Properties
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