CH241 Laboratory

Names

CH241 Lab Section

Date

 

Report for Experiment 2 – Molecular Modeling Part I

 

Use complete sentences, use the proper number of digits and/or significant figures, and include units. Erase all the words in italics and type your answers/information into this template (your text/answers shouldn’t be in italics).

 

Introduction and Experimental Procedure: State the scientific purpose(s) of the experiment. Describe the methods used (for this experiment, the “methods” are the computer program(s)/software). Give a brief general statement/description of the procedure and reference (as a footnote or an endnote) the experiment handout on the CH241 website. Avoid discussing specific data. Describe any changes from the written procedure (if any).

 

Results and Discussion : In the future, we may leave the specific discussion topics more open ended. For this report, you only need to include what is specifically asked for below. Table “templates” are included below if you wish to use them (or you can make your own). When citing results r efer to each Table/Figure with an explicit reference as necessary (e.g. see Table 1) in the relevant part of this section. Remember to include units.

 

Please erase the bullets from the list below when you erase the italicized words.

 

         Write a brief (1-3 sentence) statement about your experiment that leads into the specific sections below.

         Tabulate your results from Part I. Don’t forget to label your table.

         Discuss your results from Part I. do the values you obtained make sense? In comparing your data to literature values, comment on whether your values similar or different, and why that might be.

         Tabulate your results from Part II.

         Discuss the energy values you obtained for ethane at 0° and 180° dihedral angels. What do these values tell you about ethane? Compare your obtained results using semi-empirical and Hartree-Fock methods. Are there differences? Is one method “better” than the other in this case? How do you know?

         Discuss the energy values you obtained for different butane conformations. What do these values tell you about butane? Are they consistent with what you expected? Why or why not?

         Provide a figure(s) with labeled ChemBioDraw structures for each molecule that was studied in Parts IV, V, and VI.

         Tabulate your results from Part III (numerical results only, you do not have to include pictures of the orbitals).

         Discuss the orbitals that you observed in Part III. What orbitals are these? How do you know? Are the pictures and energy values consistent with what you expected? Why or why not?

         Tabulate your dipole values obtained in Part IV.

         Discuss whether the direction and/or magnitudes of your obtained dipole values were consistent with what you expected. Why or why not?

         Tabulate your energy values obtained in Part V.

         Based on your calculations, arrange the isomers in order of increasing stability. Does this stability order match what you expected? Why or why not? Are the magnitudes of the energy values consistent with experimental values?

 

 

Thing 1

Thing 2

 

 

 

 

 

 

 

 

 

Table 1:  Write a table caption

 

 

 

 

Thing 1

Thing 2

Thing X

 

 

Thing Y

 

 

Thing Z

 

 

 

Table 2:  Write a table caption

 

 

Conclusion: Approx. 2-5-sentences. Summarize the purpose of the experiment. Describe whether the experiment was successful (from your point of view), and what was learned/accomplished by carrying out the experiment.

 

 

Attachments: Sometimes there will be data that should be included as an attachment to your laboratory report (but not for this experiment). If you do include attachments, make sure to label them (such as “Figure 1. Relevant caption for the attachment”) and remember to refer to them in the Results and Discussion section of your lab report. Labels on attachments can be hand written if needed.