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Molecular Modeling and Visualization using CAChe Software (cont.) :
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| 7. | To find the bond angle, click on the first O atom, then press down the Shift button and click the C atom and the second O atom, respectively. Select Adjust ¦ Bond Angle
The Set Bond Angle window will show up. Record the bond angle to one decimal place in Table 1.
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| 8. | To calculate the partial charge on each atom, select View ¦ Partial Chg & Calc. Bond Order.
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| 9. | Record the charge on each atom in Table 1: C (+0.411); O (-0.206).
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| 10. | Repeat steps 2-9 for the rest of species listed in Table 1. |
| 11. | The last step is to calculate the dipole moment of each species using CACHe -ProjectLeader. [The dipole moment, expressed in Debye (D), is a measure of the degree of molecular polarity. As the molecular polarity increases, the dipole moment increases.] To open ProjectLeader, select Start | All Programs | CAChe | ProjectLeader.
| If this is your first time using project leader, click here for more assistance. |
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| 12. | In the ProjectLeader workbook window, double click the Chemical sample cell, A1. The folder where you saved all your files will open. Select CO2 file (lastnameCO2.csf). Place the rest of the samples in column A by repeating the step.
To evaluate the dipole moments of the species, double click the cell next to the Chemical Sample in column B. In the Enter Property window, select chemical sample for property of: and then click the Next button. In the next window, select dipole moment and click the Next button. In the last window, select dipole moment at AM1 geometry and click OK button.
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| 13. | Highlight all the cells in column B. Select Evaluate | Cell to compute the dipole moment for each species. Record the dipole moment to two decimal places in Table 1. Determine if each species is polar or non-polar. |
Click here to download the worksheet.
Pre-Lab
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Worksheet
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