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Molecular Structure and Dynamics by NMR Spectroscopy

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Office: LG-187 (first floor of the McKnight Brain Institute) ... 'High-Resolution NMR Techniques in Organic Chemistry', Timothy D. W. Claridge, Elsevier, 1999. ... – PowerPoint PPT presentation

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Title: Molecular Structure and Dynamics by NMR Spectroscopy


1
Molecular Structure and Dynamics by NMR
Spectroscopy BCH 6745C and BCH 6745L Fall, 2006
  • Instructors Arthur S. Edison and Joanna Long
  • email address art_at_mbi.ufl.edu
    jrlong_at_mbi.ufl.edu
  • Office LG-187 (first floor of the McKnight
    Brain Institute)
  • Web page with class notes http//edison.mbi.ufl.
    edu
  • Office Hours By appointment

2
Recommended Materials
  • High-Resolution NMR Techniques in Organic
    Chemistry, Timothy D. W. Claridge, Elsevier,
    1999. ISBN 0 08 042798 7 (good practical
    resource)
  • 2) "NMR of Proteins and Nucleic Acids", by Kurt
    Wuthrich (ISBN 0-471-82893-9) (Old standard very
    useful and practical)
  • 3) "Protein NMR Spectroscopy Principles and
    Practice by John Cavanagh, Arthur G., III
    Palmer, Wayne Fairbrother (Contributor), Nick
    Skelton (Contributor) (Great theoretical and for
    serious student)
  • 4) "Spin Dynamics Basics of Nuclear Magnetic
    Resonance, by Malcolm H. Levitt
  • 5) "NMR The Toolkit" (Oxford Chemistry Primers,
    92)by P. J. Hore, J. A. Jones, Stephen Wimperis
  • 6) "Spin Choreography Basic Steps in High
    Resolution NMR" by Ray Freeman
  • 7) Mathematica or Matlab.

3
Todays Lecture
  • Friday, Nov 29 Behavior of nuclear spins in a
    magnetic field I
  • Stern-Gerlach
  • Improved Stern-Gerlach
  • Brief Angular momentum review
  • Rabbi experiment

4
Stern-Gerlach Experiment
2I1 Energy Levels
5
Improved Stern-Gerlach Experiment (Feynman
Lectures on Physics)
?
Spin ½ particle (e.g. silver atoms)
6
Improved Stern-Gerlach Experiment (Feynman
Lectures on Physics)
Spin ½ particle (e.g. silver atoms)
Once we have selected a pure component along the
z-axis, it stays in that state.
7
Improved Stern-Gerlach Experiment (Feynman
Lectures on Physics)
?
Spin ½ particle (e.g. silver atoms)
8
Improved Stern-Gerlach Experiment (Feynman
Lectures on Physics)
back
out
Spin ½ particle (e.g. silver atoms)
Whatever happened along the z-axis doesnt matter
anymore if we look along the x-axis. It is once
again split into 2 beams.
9
What is spin?
Spin is a quantum mechanical property of many
fundemental particles or combinations of
particles. It is called spin because it is a
type of angular momentum and is described by
equations treating angular momentum.
Angular momentum is a vector. Ideally, we would
like to be able to determine the 3D orientation
and length of such a vector. However, quantum
mechanics tells us that that is impossible. We
can know one orientation (by convention the
z-axis) and the magnitude simultaneously, but the
other orientations are completely unknown.
Another way of stating the same thing is that the
z-component (Iz) and the square of the magnitude
(I2) simultaneously satisfy the same
eigenfunctions.
10
What is spin?
When a particle is in state f, we can know the
z-component
and also the magnitude at the same time.
m and I are quantum numbers. For a give I (e.g.
½), m can take values from I to I. Thus, there
are 2I1 states.
11
More Specifically
A spin ½ particle has 2 states which can be
called up and down, 1 and 2, Fred and
Marge, We will usually refer to them as
a and b. The Stern-Gerlach experiment shows
that these states have different energies in a
magnetic field (B0), but they are degenerate in
the absence of a magnetic field.
The states have different energies but have the
same magnitude of the angular momentum.
12
Graphical Interpretation
13
To Summarize
14
Spin angular momentum is proportional to the
magnetic moment
15
Now we can find the energy of a magnetic moment
in a magnetic field
16
The Stern-Gerlach experiment can now be understood
The force on a particle with a magnetic moment in
a magnetic field is proportional to the
derivative (gradient) of the magnetic field in
the direction of the force. No gradient, no
force.
17
I. I. Rabi molecular beam experiment to measure
g (Feynman Lectures on Physics)
B0
z
The coil produces a magnetic field along the
x-axis (going into the board).
18
The Boltzmann equation tells us the population of
a state if we know its energy
  • Homework due next Wed
  • What is the ratio of the number of spins in the a
    state to the b state in no magnetic field?
  • 2) What is the ratio of the number of spins in
    the a state to the b state at room temperature in
    a magnetic field of 11.7 T (500 MHz) for 1H?
  • 3) What is the ratio of the number of spins in
    the a state to the b state at room temperature in
    a magnetic field of 11.7 T (500 MHz) for 13C?
  • 4) What is the ratio of the number of spins in
    the a state to the b state at room temperature in
    a magnetic field of 21.1 T (900 MHz) for 1H?

19
Next Mondays Lecture
2) Mon, Oct 2 Behavior of nuclear spins in a
magnetic field II a. Teach Spin apparatus b.
Bloch equations c. Phenomenological introduction
to T1 and T2 c. RF Pulses
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