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Quantum Mechanics I Laboratory (CH312) Fall 2011
Instructor: Daniel A. Smith, office Sci 316, Phone 7315 (535-7315)
Text: Experiments in Physical Chemistry, 8th Ed., Shoemaker, P.; Garland, C. W.;
Nibler, J. W., McGraw-Hill Publishing Co., New York, 1996.
Expectations: Each student will conduct five (5) textbook experiments, one in depth experiment, an oral presentation, and its associated written reports. You as the student may choose the order in which you conduct the experiments. At the beginning of each experiment you will make an appointment with the instructor to clarify the operation of the equipment to be used, if convenient this may be done collectively in small groups, or in the laboratory time (R12:30-3:15). This is not an examination, rather it is an opportunity to learn the expectations of the experiment and the operation of the instrument to be utilized to facilitate timely and safe completion of the experiment. The course will be run utilizing an open laboratory approach. You are welcome to use the laboratory anytime during regular working hours (M-F, 8-4). You are not to work alone, that is someone must be on the third floor and be aware that you are working . Safety guidelines are to be followed at all times. This includes wearing safety glasses/goggles and gloves when appropriate. Safety violations will result in a minimum of a loss of laboratory privileges for at least a day. Note that some of the experiments require minimal laboratory time (#34, 35, 37), while others will involve significant blocks of time in the laboratory (NMR experiments). Purchase the bound research quality notebook from the bookstore.
Dailey Inspections:
At the end of each day that you work in the lab you are to have me sign your notebook. I will be checking to see if your notebook is “in good order”. I will look for completeness of experimental details, index is up to date, technical correctness (page numbers signatures etc.) and that discussions are complete for experiments which have been handed in to be graded.
Each Thursday after lab work has been completed turn in your notebook, They will then be scored for the daily inspections for that week.
Textbook experiments:
Hand in a TYPED abstract that has all of the requested parameters stated with associated uncertainties.
Your laboratory notebook will accompany your typed abstract. I am particularly interested in your understanding of these experiments. Therefore I will focus the grading on the calculations and discussion in your notebook.

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Special Project
You will also be conducting a mini-research project. On or before October 10 you will hand-in a typed proposal for the project. The topic must be pre-approved by the instructor. The proposal will include: The general concept of the project, what parameters will be sought, what molecules will be used, what methods/instrumentation will be used and the cost of the project. You will have the remainder of the semester to collect and interpret data for the project. At the end of the semester you will submit your notebook, a written report (as if being submitted to Journal of the American Chemical
Society (JACS), and give an oral presentation on your findings.
Experiments:
Experiment #34 Absorption Spectrum of a Conjugated Dye
Report the spectra for the dyes used (1,1’-diethyl-2,2’-cyanine iodide, 1,1’-diethyl-2,2’carbocyanine iodide, 1,1’-diethyl-2,2’-dicarbocyanine iodide). Report alpha ( 
) by either method suggested in the text, also report
 max,exp
,
 max,calc FE
, and
 max,calc
 for each dye, where

is wavelength, calc FE is free electron model without

, and calc

is free electron model with

included.
Caution : Several of the dyes are toxic, note the information on the MSDS sheets and use appropriate precautions!
Infrared Spectroscopy: Vibration spectrum of SO
2
(experiment 35 in 6 th edition – I will provide)
Dr. Smith must be present for you to conduct this experiment
Assign all bands in the spectrum, indicating which are fundamentals and which are combinations (I suggest using a table in the discussion). Follow the directions under calculations and discussion on the handout, skip the calculation of k
1 and k  /l 2 .
Experiment #37 Vibration-Rotation spectrum of HCL and DCl
Dr. Smith must be present for you to conduct this experiment
We will only be using HCl. For both isotopes ( page 422-3 to calculate values of B e
,
 e
,
 o
, I e
, and r e
35
Cl and
37
Cl), follow the instructions on
(the H-Cl bond length). Compare your value for the H-Cl bond length to several literature values. Compare the H-Cl bond lengths for the two isotopes.
NMR Shift Reagents
Assign the resonances of 1-adamantanol using the shift reagent Eu(fod)
3
according to the handout for this experiment.
Note : Eu(fod)
3
is very expensive - do not waste it!

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1 H and 13 C NMR Assignments using 2D Spectra
Assign all of the peaks in the
1
H and
13
C NMR spectra of a molecule given to you by the instructor.
Draw a picture of the molecule and label each magnetically unique proton and carbon. Indicate by chemical shift the location of each proton and carbon in the spectra. You will need to record the
1
H and
13 C NMR spectra as well as the DEPT, COSY and HETCOR 2D spectra. If it appears as though a
NOESY spectra would be helpful record this spectrum also. We will discuss some of these techniques late in the semester during lecture.
Special Project
Design an experiment which is an extension of any experiment we have conducted in the physical chemistry laboratory, or suggest another experiment (see list at end of this document for suggestions). Make modifications during the experiment and/or repeat the experiment enough times to have reliable data. If your results do not agree with the literature discuss why this is the case. Report your results at the Saturday, December 3 mini-symposium on physical chemistry to be held at Goshen College. Submit an abstract and a formal type written paper (following the guidelines below) to the conference organizer (Dan Smith) by 2:00 pm November 25. Presentations will be limited to 30 min with an additional 5 min for questions . Supper will be provided for presenters.

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Due Dates:
Sept 23, 2:00 pm Typed summary of two (2) completed experiments and notebook
Oct 10, 7:00 am A typed proposal for your special project. (you may submit your proposal any time before this and therefore begin work on your experiment, i.e. you may not begin the experiment until it is approved by me.) The basic concept should have been pre-approved by Dr. Smith.
Oct 14, 2:00 pm Typed summary of remaining three (3) experiments and notebook
Nov 4, 2:00 pm mid-project report. A typed summary of your progress. No
Each Thursday progress is equivalent to no report being submitted
Nov 17, 12:30 pm Lecture – how to give an oral presentation (sc 006)
November 24, 1:00 pm Abstract for conference is due
November 24, 1:00 pm Typed formal paper that will be presented at the conference.
December 1, 12:30 final exam / lab clean up
December 3 (beginning of conference) - Notebooks are due
, 5:00 pm daily checks for notebooks
Grading:
September 23 two experiments
October 10 proposal
50 pts(each lab: 20 pts notebook, 5 pts abstract)
25 pts
October 14 three experiments 75 pts
November 4 mid-project report 25 pts
November 25 Abstract
November 25 Paper
December 3 Notebook
December 3 presentation notebook daily checks
TOTAL
15 pts
50 pts
25 pts
100 pts
110 pts
475 pts
10 pts @
Project total 240 After the final presentations I will combine my observations of your work during the semester with the content presented in order to evaluate the project to see that it was indeed a half semester project rather than a one afternoon experiment. I may reduce the total project grade as seems appropriate
A 10 % penalty per day will be assessed for all late assignments

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Points for the presentation will be broken down according to the following system
5 pts
10 pts
5 pts
25 pts
5 pts
Abstract Appropriate
Visual aides (overheads, chalkboard)
Size (large enough) (4 pts)
Clear (4 pts)
Appropriate amount on each slide (2 pts)
Presentation style posture (hands in pockets, playing with chalk etc.) (2pts) dress (appropriate for a professional meeting) (1 pts) speaking (uhhhh, ummm) (2 pts)
Lecture content
Sufficient background for audience (10 pts)
Discussion of experimental details (10 pts) conclusion (5 pts)
Questions (answered adequately)
50 pts Scope of project (half semester project, meets scope set in approved proposal)
Notebook: Your notebook will be set up as follows:
Each page will contain: top right: page number, date, and signature top center: title of experiment top left: page continued from bottom right: page experiment continues on
Each experimental write-up will take this format:
Title
Brief outline of expected procedure (sufficient to allow work to be completed from the outline rather than referring to a text continually)
Reaction (if appropriate - probably not used in the experiments in this course)
Safety precautions: experimental and chemical hazards (check MSDS sheets for each reagent used !!
)
The above sections will be completed before entering the laboratory !

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Detailed experimental: written as the experiment is conducted.
This should be in sufficient detail to allow another chemist to duplicate your experiment exactly.
Calculations and discussion:
Conclusion: state your results, i.e. the bond distance for HCl is ____.
Bibliography: References may be listed at the end of the experiment or at the bottom of the page where you used a particular text.
General notes about your notebook:
1) Include a table of contents on the first page (or two).
2) Do not skip pages intending to fill them in later. If you begin a second experiment before you finish writing up the first experiment, which is expected, continue on the next available page. This is why each page will say continued on/from.
3) If you make a mistake in calculations or discussion/reasoning a single line through the text or data (or an X if the entire page is in error) is sufficient. The text and data should still be legible in case at a later time you realize it was correct.
4) Spelling and grammar are not of primary concern in the notebook although it should be clearly legible and discernible.
5) You may include under discussion ways to improve the experimental accuracy. This will be most relevant on your “special project.”
6) The use of spread sheets (Excel) are encouraged. Printouts from a spread sheet may be fastened permanently to your notebook to facilitate efficient use of time and avoid coping errors.
7) All spectra and supporting documents should be permanently fastened to the notebook. Loose pages will be removed. Remember this is the only permanent record of the experiment!

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Paper guidelines:

Abstract (Two sentences that an expert in the field will understand. They say what you did and your results with

uncertainties ). Keep in mind the abstract of any scientific paper may be the only piece of the paper to which many of your readers will have access.

Introductory paragraph In this paragraph state what are you doing and why this technique is important to the real world, you may also include a brief {one or two sentences} background. This section is usually heavily referenced. This should take roughly 5 or 6 sentences.

Body of manuscript (The first paragraph may be 4 to 6 sentences briefly describing the experimental procedure. Do not give step by step instructions, rather refer to the experimental technique by name (i.e. bomb calorimetry), using references as needed to give experimental details and particular equipment used. Since these are standard laboratory techniques you may have only one or two sentences for the experimental, but of course, they will be well referenced.

In the remaining paragraphs, clearly and concisely report your findings (include error limits), compare your results to any literature available, show equations and/or calculations, compare, contrast and comment on methods used.)
Graphs and Tables (Include: Title, Labels on both axes, drawn in ink, they should be of high quality graphics if drawn on a computer, use an 8 1/2-11 inch page for each one.)
Copies of data and spectra (Originals are permanently fixed in your notebook)

Concluding paragraph (Summary of results in 4-6 sentences. What are the major points of your work. Again the findings and uncertainties will be clearly stated.) No new material should be included in this paragraph.

References (Use Endnotes, number in one consecutive series in the order in which they appear in the text). Examine several recent JACS communications and articles to familiarize yourself with style and reference requirements. References are to be in the ACS accepted format, for articles this is typically:
Lastname1, FI1.; Lastname2, FI2. Journ. Abbr.
Year , Volume , firstpage-lastpage. and for texts:
Authors (Lastname1, FI1.; Lastname2, FI2.) title ; Editor (Lastname1, FI1.; Lastname2,
FI2., Ed.); Publisher, city, state (or country), Year ; Vol., chapter, page(s) (p or pp.).

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Suggested experiments for a Special Project
Rotation-vibration spectrum of HCCH, H
2
O, N
2
O ( J. Chem. Educ.
2008 , 85 , 121-124)
X-ray of a tetragonal Crystal lattice
Paramagnetism by NMR
Particle in a ring by UV/Vis
Other shift reagents
Assign NMR spectra of additional molecules using Eu(fod)
3
Kinetics
Job’s Method of determining M/L ratios
Bomb calorimetry of ? (foods?)
Strain energy
Resonance energy statistical mechanics
IR of a C
3v
molecule such as NH
3
K eq
for DCl + HBr
H
2
spectrum
Absorption of I
2 statistical thermodynamics of I
2
NMR keto-enol K eq
Helix-coil transition temperature specific heat heats of fusion heats of vaporization
Study of oscillating reactions ( J. Chem. Educ.
2006 , 83 , 1804-1806) phase diagrams: liquid-solid immiscible binary liquids ternary systems
Assign NMR spectra using hector, cosy, noesy, dept etc.
Measure the Cp/Cv ratio of gases (chem. Ed. March 07)
Enzyme Kinetics ( Chem. Educator.
2005 , 10 , 1-5)
Measure Vapor pressure of a gas (chem. Ed. March 07)
Observe NOE (chem. Ed. March 07)
Compare theory to experimental (spectroscopy or structures)
Rotational energy (J Chem Educ Aug 07) ( J. Chem. Educ.
1998, 75, 900-906)
Modeling stretching modes ( J. Chem. Educ.
2004 , 81 , 1196.)
Computational techniques in organic chemistry ( J. Chem. Educ.
2004 , 81 , 1633.)
Measuring ternary phase diagrams by NMR ( J. Chem. Educ.
2006 , 83 , 1065.)
Any suggestion approved by your instructor!