Molecular Modeling with Spartan orgo chem PDF

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Molecular Modeling with Spartan Olivia Pizzella Step 14th 2020 Dr. D’Amelia

Purpose / objective The purpose of this experiment is to understand how to build 3D structures of molecules and to calculate the total energy of the final conformation. The objective of this experiment is to build butane and calculate the equilibrium geometry for the molecule. Measuring the Dihedral at 0 degrees, sixty degrees, one-hundred and twenty degrees, one-hundred and eighty degrees, two-hundred and forty degrees, three-hundred degrees and three-hundred and sixty degrees. The second part of the experiment is to take the known propyl halide I and then again Measuring the Dihedral at 0 degrees, sixty degrees, one-hundred and twenty degrees, one-hundred and eighty degrees, two-hundred and forty degrees, three-hundred degrees and three-hundred and sixty degrees. The third part of the experiment is to draw six cyclohexane structures with a substitute on the “R” group and that unknow for the “R” is OH Data / observations Butane energies table of energies Degree

energy

0°

0.5593 KJ/Mol

60°

-17.7217 KJ/Mol

120°

-4.6788 KJ/Mol

180°

-21.2379 KJ/Mol

240°

-4.6788 KJ/Mol

300°

-17.7217 KJ/Mol

360°

0.5593 KJ/Mol

Propyl Halide (Iodine) table of energies Degree

energy

Zero degrees

29.5238 KJ/Mol

60°

-0.6504 KJ/Mol

120°

8.5683 KJ/Mol

180°

-6.7129 KJ/Mol

240°

8.5683 KJ/Mol

300°

0.6504 KJ/Mol

360° T-butyl OH Cyclohexanes minimum energy Structure

29.5238 KJ/Mol energy

Structure A

10.0186 KJ/Mol

Structure B

9.4999 KJ/Mol

Structure C

50.9425 KJ/Mol

Structure D

44.8519 KJ/Mol

Structure E

49.6239 KJ/Mol

Structure F

48.1063 KJ/Mol

Structures A

B

C

D

E

F Discussion Graph for butane

Graph for Propyl Halide Iodine

Discussion ·

Discuss the energies observed for the various conformational isomers of butane

and either the di-substituted ethanes or the propyl halides -

The Energies observed for butane conformational isomers was eclipsed conformation, staggered conformation, anti staggered conformation and gauche confrontation. The Energies observed for the Propyl Halides which was Iodine was anti staggered and gauche conformation.

·

Explain the observed energy differences for the butane conformers and either the

di-substituted ethans or propyl halides -

The energy observed for the butane conformational isomers, butane is a larger molecule. When butane is in the 60 degrees it is in the staggered conformation and or the gauche conformation of butane, butane in the 120 degrees it is in the eclipsed conformation. When butane is in the 180 degree conformation it is in the anti staggered conformation. The energy for the propyl halides Iodine in the 180 degree conformation is anti staggered. When the propyl halides iodine in the 300 degrees.

·

Name the t-butyl- cyclohexane structures assigned to you

T-butyl-cyclohexane : (C H 3 )3 COH ·

Discuss the energy differences observed between structures A and B, structures C

and D, and structures E and F -

The Energy differences observed between structure A & structure B are only a couple KJ from each other because the H and OH are in opposite valence electrons of each other, structure A is

C H 3 ¿3 C , H , OH structure B is ¿

C H 3 ¿3 C ,OH , H hence they are the same molecule structure, but different ¿ molecular weight. -

The Energy differences observed between structures C & structure D are the energies are 6.0906 KJ/Mol Energy differences of each other because of the valence electrons and hydrogen bonding. Structure C is

C H 3 ¿3 C , ¿

C H 3 ,C H 3 , H , OH . Structure D is C H 3 ¿3 C ,C H 3, C H 3 , OH , H ¿

-

The Energy difference between structure E and F is a 1.5176 KJ/Mol energy difference. Structure e is

C H 3 ¿3 C ,C H 3 , H , OH , C H 3 while structure F is ¿

C H 3 ¿3 C ,C H 3 , OH , H , C H 3 the hydrogen atom and OH atom are reversed in ¿ the two structures -

·

Explain the energy differences between isomeric structures C, D, E and F

There are two isometric structural isomers and geometric isomers. geometric isomers differ only in the arrangement of their atoms in space. structural isomers are compounds that have the same molecular formula. Structures C and D are structural isomers while E and F are Geometric. The lowest energy conformation was structure A. Results / conclusions In conclusion, this experiment using the student spartan 8 was to understand how to build 3D structures of molecules and to calculate the total energy of the final conformation. The energy for each molecule energies and finding out the structural isomers. The error in this experiment would be failure of completing the structure incorrectly, therefore my data would be off....