Di-t-butyl Peroxide

Shown below is the geometry optimization of Di-t-butyl Peroxide. The information show are the bond lengths and bond angles.

	Jmol0 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the bond angle for AM1 theory.

	Jmol1 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the bond length for the AM1 theory.

	Jmol2 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the bond angles for the 6-21G theory.

The second lowest level of theory belongs to the 6-21G for the geometry optimization.

	Jmol3 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the bond length of the 6-21G theory.

	Jmol4 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the bond length of the 6-31G theory.

The second highest level of theory belongs to the 6-31G theory for geometry optimization.

	Jmol5 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the bond angles of the 6-31G theory.

	Jmol6 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the bond angles for DZV theory.

The highest level of theory used to determine the geometry optimization is DZV. This theory was the best according to literature values from the below table.

	Jmol7 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the bond length for DZV theory.

The bond lengths and angles are compared to the literature(1) and literature(4) is shown below in table 1 and table 2.
Table 1: Bond lengths from the literature(1) and literature(4).

Bond type	Bond length Angstroms
O-O	1.4552
C-O	1.4308
C-H	1.0791
C-C	1.5052

Table 2: Bond angles from the literature(1) and (4).

Type of bond	Bond angle in degrees
C-O-O	105.978
C-C-O	122-130
C-C-C	111.246
H-C-H	107.691
H-C-C	111.198

	Jmol8 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows how the molecular orbitals look in its LUMO state.

The lowest unoccupied molecular orbital is at 42. When excited the molecule will become occupied.

	Jmol9 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows how the molecular orbitals look in its LUMO state.

The highest ocupied molecular orbital is at 41. Di-t-butyl peroxide has 82 electrons and when divided in two, the estimated number of orbitals is 41.

	Jmol10 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the electrostatic potential.

The electrostatic potential of the molecule can is represented in red, blue, yellow and green. Red represents the lowest electrostatic potential and blue represents the highest. The green and yellow represents intermediate potentials.

Partial atomic charges are created by asymmetric distribution of electrons in a chemical bond.

Jmol13 will appear here.

CLICK IMAGE TO ACTIVATE 3D
Shows the partial atomic charges.

Shows the Infrared Spectrum for Di-t-butyl Peroxide(2).

	Jmol11 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the visual at peak 2980.

The vibrational frequencies were calculated using DZV. Each visual shows what the IR sees when it hits certain peaks.

	Jmol12 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the visual at peak 2930.

	Jmol14 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the visual at peak 1548.

	Jmol15 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the visual at peak 1480.

	Jmol16 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the visual at peak 1380.

	Jmol17 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the visual at peak 1250.

	Jmol18 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the visual at peak 1180.

	Jmol19 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the visual at peak 880.

	Jmol20 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the vibration at the 750 cm-1 peak in the IR spectrum.

	Jmol21 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the vibration at the 530 cm-1 peak in the IR spectrum.

	Jmol22 will appear here.
CLICK IMAGE TO ACTIVATE 3D Shows the vibration at the 460 cm-1 peak in the IR spectrum.

Table 3: The IR chart is taken from the website(3).

IR Peak for bond Type	Frequency (cm-1)
C-H alkane medium	3000-2840
C-H Alkane bending	1465-1375, 880-700
C-O Stretching	1205-1124

Table 4: These are the experimental values taken from the theories.

Basis Set	Dipole moment (Debye)
AM1	1.022739
6-21G RHF	0.332934
6-31G RHF	0.170910
DVZ RHF	0.133531
DVZ UHF	0.123887

Di-t-butyl Peroxide does not have a dipole moment due to its symmetrical geometry. AM1 shows it at one, but the others were close to zero,

Using directory /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
  adding support.js
  ...jmolApplet0
      ...adding Peroxide_AM3_Bond_angles.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...copying
file:/Users/yangt42/Desktop/P-Chem_Documents/Lab 2 Tony and Emilie/AM1_2.log
         to
      ...compressing large data file to
/Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol/AM1_2.log.gz
/Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol/AM1_2.log.gz
      ...adding Peroxide_AM3_Bond_angles.spt
  ...jmolApplet1
      ...adding Peroxide_AM3_Bond_lengths.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_AM3_Bond_lengths.spt
  ...jmolApplet2
      ...adding Peroxide_6-21G_Bond_angles.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...copying
file:/Users/yangt42/Desktop/P-Chem_Documents/Lab 2 Tony and Emilie/621G.log
         to
      ...compressing large data file to
/Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol/621G.log.gz
/Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol/621G.log.gz
      ...adding Peroxide_6-21G_Bond_angles.spt
  ...jmolApplet3
      ...adding Peroxide_6-21G_Bond_lengths.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_6-21G_Bond_lengths.spt
  ...jmolApplet4
      ...adding Peroxide_6-31G_Bond_lengths.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...copying
file:/Users/yangt42/Desktop/P-Chem_Documents/Lab 2 Tony and Emilie/631G.log
         to
      ...compressing large data file to
/Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol/631G.log.gz
/Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol/631G.log.gz
      ...adding Peroxide_6-31G_Bond_lengths.spt
  ...jmolApplet5
      ...adding Peroxide_6-31G_Bond_angles.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_6-31G_Bond_angles.spt
  ...jmolApplet6
      ...adding Peroxide_DZV_Bond_angles.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...copying
file:/Users/yangt42/Desktop/P-Chem_Documents/Lab 2 Tony and Emilie/DZVPEROXIDE.log
         to
      ...compressing large data file to
/Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol/DZVPEROXIDE.log.gz
/Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol/DZVPEROXIDE.log.gz
      ...adding Peroxide_DZV_Bond_angles.spt
  ...jmolApplet7
      ...adding Peroxide_DZV_Bond_lengths.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_DZV_Bond_lengths.spt
  ...jmolApplet8
      ...adding Peroxide_DZV_LUMO.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_DZV_LUMO.spt
  ...jmolApplet9
      ...adding Peroxide_DZV_HUMO.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_DZV_HUMO.spt
  ...jmolApplet10
      ...adding Peroxide_DZV_potential.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_DZV_potential.spt
  ...jmolApplet11
      ...adding Peroxide_2980.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...copying
file:/Users/yangt42/Desktop/P-Chem_Documents/Lab 2 Tony and Emilie/vibrationalperoxide.log
         to
      ...compressing large data file to
/Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol/vibrationalperoxide.log.gz
/Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol/vibrationalperoxide.log.gz
      ...adding Peroxide_2980.spt
  ...jmolApplet12
      ...adding Peroxide_2930.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_2930.spt
  ...jmolApplet13
      ...adding Peroxide_Partial_atomic_charges.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_Partial_atomic_charges.spt
  ...jmolApplet14
      ...adding Peroxide_1548.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_1548.spt
  ...jmolApplet15
      ...adding Peroxide_1480.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_1480.spt
  ...jmolApplet16
      ...adding Peroxide_1380.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_1380.spt
  ...jmolApplet17
      ...adding Peroxide_1250.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_1250.spt
  ...jmolApplet18
      ...adding Peroxide_1180.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_1180.spt
  ...jmolApplet19
      ...adding Peroxide_880.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_880.spt
  ...jmolApplet20
      ...adding Peroxide_750.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_750.spt
  ...jmolApplet21
      ...adding Peroxide_530.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_530.spt
  ...jmolApplet22
      ...adding Peroxide_460.png
copying and unzipping jsmol.zip directory into /Users/Shared/P-Chem_Documents/TFYEL/Peroxide jmol
      ...adding Peroxide_460.spt