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TP 5 Chem Inf

informatique

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24 views2 pages

TP 5 Chem Inf

informatique

Uploaded by

Aymen Aymen
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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TP 5 Single Point Energies and Geometry

Optimizations
Exercise 1 Determine the Optimum Structure for Ethenol (vinyl alcohol).

Build a model of ethenol. Use two Carbon Trivalent Element


Fragments to construct ethene and click an Oxygen
Tetravalent fragment on one of the H atoms to generate
one of the two structures shown.
Click the Clean icon.
Click the Redundant Coordinate Editor icon to open the editor
dialog window and click the Redundant Coordinate Editor
icon to open the editor dialog window. Click the Create a
New Coordinate icon. In the Coordinate table choose
dihedral; click the H atom, the
O atom, and the two C atoms to define the dihedral
angle and the atom numbers will replace the ?
entries; and click Scan Coordinate and enter 36 and
10. In the Set Value table choose Set to 180, a
minimum of -180, and a maximum of
180. Click OK.
Click Calculate / Gaussian. Job: Scan and Relaxed (Redundant Coord);
Method: Semi- empirical and PM3; use an appropriate title and save
as vinylalc.chk and vinylalc.cjf.
The calculation will take a few minutes to complete.
From the Calculation Summary window, record the energies of conformer
#1 (180 °)
Eh, conformer #9 (~100 °) Eh, and conformer #19 (0
°)
Eh. Which conformer is more stable?
Close the results, but leave the original view window open.
Make sure that the structure on the screen corresponds to the global
minimum structure. If necessary, click the Modify Dihedral icon
(1st row, 8th across) and click the same four atoms defining the
dihedral angle to open the Semichem SmartSlide window. Simply
move the slider to a value near the value for the global minimum
structure and click OK.
Click the Redundant Coordinate icon and click the Delete Current
Coordinate icon (2nd across). Click OK.
Perform a geometry optimization using B3LYP/6-31G(d). Be sure that the
Job Type is set as a minimization and use appropriate file names. This
calculation will take a few minutes. Record the energy of the
optimized structure. Eh.

pg. 1
Close everything except the main Control Panel.

Exercise 2 Optimizing a Thermally Excited Molecule.

Click the Modify Dihedral icon (1 st row, 8th across) and click the four atoms
in the order of H - O - O - H to open the Semichem SmartSlide dialog
box. Use the slider to adjust the dihedral angle to ~90 °.
Run the B3LYP/6-31G(d) optimization. Save the files with appropriate
names.
Record the energy Eh, O-H bond length Å (literature 0.965
Å), O-O bond length Å (literature 1.452 Å), H-O-O bond angle
° (literature 100.0°), and H-O-O-H dihedral angle
° (literature 111.5°).
Close everything except the main Control Panel.

Exercise 3 Determine a Portion of the Energy Map for Cyclohexane.

Build a molecule of C6H12 in the chair form by clicking the


Ring Fragment icon and choosing the chair form (5th
row, 4th across).
Minimize at the PM3 level and record the energy-
0,049516

Eh. Close everything but the main Control Panel.


Build a molecule of C6H12 in the twisted boat form by clicking the Ring
Fragment icon and choosing the appropriate form (5th row, 5th
across).
Minimize at the PM3 level and record the energy

Eh. Close everything.


Which conformer is the more stable? What is the energy difference
between the two stable conformers? kcal mol-1 (literature 4.0-5.5 kcal
mol-1)

pg. 2

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