BINDURA UNIVERSITY OF SCIENCE EDUCATION

FACAULTY OF SCIENCE

CHEMISTRY DEPARTMENT

STUDENTS NAMES : MIKE VHURINOSHARA (B1748924)

: IGNATIUS NXOBO (B1748092)
: JACOB MURWIRA (B1748154)
LEVEL : 4.1
COURSE CODE : CH 301
COURSE DESCRIPTION : PHYSICAL CHEMISTRY 3
LECTURER : DR MACHINGAUTA
PRACTICAL : COMPUTATIONAL CHEMISTRY PRACTICAL
DUE DATE : 05/12/2020
Optimization of Methyl Iodide
# opt freq hf/3-21g geom=connectivity
-----------------------------
Optimization of Methyl Iodide
-----------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
H 1 B1
H 1 B2 2 A1
H 1 B3 2 A2 3 D1 0
I 1 B4 4 A3 2 D2 0
Variables:
B1 1.07 OPTIMIZED STRUCTURE
B2 1.07
B3 1.07
B4 2.1
A1 109.47125
A2 109.47122
A3 109.47123
D1 -120.00001
D2 119.99998

A1 A(2,1,3) 109.4712

FREQUENCIES
1 2 3
A1 E E
Frequencies --556.1305 1002.2712 1002.2713
Red. masses --5.3973 1.1225 1.1225
Frc consts --0.9835 0.6644 0.6644
IR Inten --14.6250 9.0714 9.0714
Raman Activ --61.2244 10.5940 10.5940
Depolar (P) -- 0.3876 0.7500 0.7500
Depolar (U) --0.5587 0.8571 0.8571

LUMO STRUCTURE
Following the above image, the LUMO shape shows that the electron density is more on the iodine
molecule than on the carbon molecule. this shows that on attack by a cyanide ion, electrons move
towards the iodine atom more leaving a partial positive charge on the carbon atom and hence bonding
between cyanide and the methyl ion. The LUMO of methyl iodide is made up of p orbitals on carbon and
on iodine. It does not involve the hydrogens. The LUMO is antibonding meaning that there were to
become occupied as a result of attack by a nucleophile. Upon attack, the CI bond would weaken. This is
exactly what happens. As an aside, note that the LUMO has amplitude on both the carbon (the site of
nucleophilic attack) and on iodine. This suggests another possible reaction, leading to ICN and 3 CH−