Turnitin Login Class ID: 1606082  Password: pchem Schedule Lab 1 start 9/13 due 10/12 Lab 2 start 10/4 due 11/8 Lab 3 start 10/18 due 11/15 Lab 4 in-class exercise 11/8 Schedule Syllabus* deeper thinking lab exercises Gaussian Guide Lab Write-up Format 1 Hartree = 1 au = 627.5 kcal/mol

Announcements: Please go to "turnitin.com" and register (class ID: 1606082, password: pchem) so that you may turn in a formal lab report. Lab 1 is graded. Lab 2 (formal or informal report) is due Wednesday. Late reports are penalized 10% per day late. Wednesday: I'm going to pick your brains to come up with a hypothesis for L3. Why does acetamide have a relatively higher barrier to CN rotation? Why does the enolate have a lower barrier? Please come prepared to class to answer these questions. This will be important when you turn in the next lab. If you come up with the hypothesis i'll try to help come up with ways to computationally test that hypothesis. Assignments: Here's the class data to complete Table 3 for FL2. Calculated and Experimental Relative Enthalpies for Equation 1 Entry Base DHexpt (kcal/mol) DHcalc (kcal/mol) Lone-pair Orbital Energy 1 N2, Nitrogen +94 +95.8 (jm) -54.7 (cp) +98.6 (jm) -.608 (jm/cp) -0.526 (jm) 2 Acetonitrile +17 +22.5 (jc) +94.4 (cp) -.551 (jc) -.453 (cp) NH3, Ammonia (0) (0) -0.413 3 PhNH2, Aniline -8 -5.5 (sk) -5.6 (jm) -0.285 (sk) -0.323 (jm) 4 CH3NH2, Methyl Amine -9 -9.78 (oz) -9.8 (jm & jk) -0.378 (oz/jm/jk) 5 Pyridine -15 -16.9 (ae/jc/xx) -0.411 (ae/xx/jc) 6 (CH3)2NH, Dimethyl Amine -16 -16.0 (ae & sk) -14.3 (lp) -0.358 (ae & sk) 7 (CH3)3N, Trimethyl Amine -19 -20.16 (oz) -20.2 (xx) -0.343 (oz/xx) 8 Quinuclidine -30 -29.1 (jk) -36.1 (lp) -0.342 (jk)

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