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Experiment 1
Submitted by:
Aditya Gaur
2014B2A2585P
Theory:
In the experiment first we have optimised the geometry on the first day then with the help of
the optimised geometry we have found the conformers of the compound by changing the
dihedral angle.
Many softwares are there for these aforementioned task but we have used molden and iq mol.
With the help of these softwares we can do these task easily.
Part 1)
Day 1: Experiment Data ->
R1 1.35811
R2 0.95099
R3 1.38086
R4 1.07766
R5 1.37909
R6 1.07489
R7 1.37852
R8 1.35811
R9 0.95099
R10 1.38086
R11 1.07660
R12 1.37909
R13 1.07489
A2 110.215
A3 122.782
A4 119.173
A5 120.096
A6 119.561
A7 120.471
A8 122.782
A9 110.215
A10 119.433
A11 119.968
A12 120.096
A13 120.731
D3 0.0
D4 0.0
D5 180.0
D6 180.0
D7 0.0
D8 180.0
D9 180.0
D10 0.0
D11 0.0
D12 0.0
D13 180.0
Part 2)
Case (i) : When dihedral angle D3=0.0
IP vs Dihedral angles:
8.1
7.95
7.9
7.85
135, 7.8264 Series1
45, 7.8159
7.8
7.75
7.7
-381.625
135, -381.6255878
-381.626
-381.627 Series1
180, -381.6271133
-381.628
-381.63
-381.3
0 50 100 150 200
45, -381.3420584
-381.35
-381.4
-381.45
Series1
-381.5
-381.55
-381.65
Nuclear repulsion energy vs dihedral angle:
348.15
180,
348.1 348.1085501
348.05 135,
348.0364063
0, 348.0114579
348
Series1
90,
347.95
347.9518402
347.9
45,
347.8707714
347.85
0 50 100 150 200