CHEM409, Fall 1998, Dr. Pat Owens

(owensp@winthrop.edu)


 Lab Projects      Lab Reports      Computational Chemistry  Grading
Class Times:  TBA

Office Hours: SIMS108A - Tuesday and Thursday 8:30-9:30

Text:  Physical Chemistry: Methods, Techniques and Experiments, Rodney J. Sime.

Outline:  This semester you will conduct 7-8 experiments over the course of the semester.  Data collection will be conducted in groups of two or three; individual lab reports will be required.

The focus of this semester's lab program will be to utilize various spectroscopic and computational techniques to investigate molecular structure and properties.  Many of the experiments will utilize techniques for which there is only one instrument available.  Groups will schedule time to collect data at some point during the week when it is not being utilized by other groups or courses.


Lab projects

Here is a tentative list of projects that will be completed this semester.  Expect this to be updated as the semester progresses.

1.  Spectrum of a Particle in a Box - Exp #34, p.687

The diode array spectrometer will be used to measure absorbance maxima of a series of methine dyes.  These will be compared to results expected from a FEMO "particle in a box" model reported in the literature for these compounds.  Students will then conduct semi-empirical MO calculations to compare the HOMO-LUMO energies for these dyes.

2.  Ab Initio Determination of Ionization Energies for Various Elements

The predicted ionization energy for a series of elements will be calculated using various QM computational techniques. These will be compared with literature values and with computational requirements.

3.  Vibration-Rotation Spectra of a Diatomic Molecule

The Nicolet FT-IR spectrometer will be used to measure the rovibrational spectra of HCl.  A number of molecular parameters will then be calculated..

4.  Determination of Molecular Properties using ab initio calculations.

5.  Electronic Spectrum of Iodine

The dual-beam UV/Vis spectrometer will be used to measure the spectrum of iodine; from these the dissociation energy and other parameters will be determined.

6.  Internal Rotation N,N-dimethylacetamide using Spartan

Students will use Spartan to generate a predicted PE curve as a function of dihedral angle to characterize internal rotational barriers.
 
7.  Internal Rotation rates for N,N-dimethylacetamide.

A Jeol 300MHz NMR with variable temperature probe will be used to evaluation the NMR spectra over a range of temperatures.

8.  Viscosity of Solutions of Macromolecules - Exp #14, p.522.


Computational Chemistry

A number of the labs will require computational chemistry calculations involving Hyperchem or Spartan molecular modeling software.  A Pchem account has been established on all SG workstations.  The account information is:  
                User:   pchem
                Password:  s7mp48dg

Set up a folder within the Pchem account to save all your files and to partition it from the work of others.  Even if someone is using the machine your folder is on, you can remotely access it at any time from any of the other workstations.


Lab Reports

Your goals should be to make your lab reports professional and very much like papers published in peer-reviewed journals.  Reports should have these sections:
 


Grading

 
    Grades will be based upon the individual lab reports and two lab notebook grades.  Lab notebooks should be neat, organized, represent a professional display of the work performed, and serve as a useful tool for the preparation of lab reports.

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