The MO Calculations for Chlorine Monofluoride (FCl)
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CLICK IMAGE TO ACTIVATE 3D Figure 1: Geometry of FCl using 6-21G calculation
For Chlorine Monofluoride, the
over all best calculated dipole moment was from AM1 calculation while
the best calculated dipole moment among the ab initio
theory calculation was 621G. The same pattern holds true for the bond
length. The 6-21G calculation yield an 28.5% error for the Dipole Moment
and an 3.79% error for the Bond Length for chlorine Monofluoride. The
data collected from the calculations shows as below.
Table 1: Dipole moment and bond length for the five calculations.
Theory
Dipole Moment(Db)
Percent Error (%)
Bond Length(nm)
Percent Error (%)
Literature
0.881±.002
5
---
.16283 6
---
AM1
0.856872
.165
PM3
1.680765
.158
6-21G
1.132491
.169
6-31G
1.607802
.171
DZV
1.841146
.172
It is obvious that the results of
dipole moment and bond length from AM1 was the closest to the
literature value. However, for ab initio theory, 6-21G had
the closest results to the literature value. Therefore, we adopted
6-21G for the rest of the calculation for Chlorine Monofluoride.
The geometry of chlorine fluoride under 6-21G, 6-31G, DZV, and AM1 were shown from Figure 1 to Figure 4. The bond length was labeled in each figure as well. The bond angle of FCl was not included since it is 180 degrees.
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CLICK IMAGE TO ACTIVATE 3D Figure 2: Geometry of FCl using 6-31G calculation
CLICK IMAGE TO ACTIVATE 3D Figure 3: Geometry of FCl using DZV calculation
CLICK IMAGE TO ACTIVATE 3D Figure 4: Geometry of FCl using AM1 calculation
The
Highest Occupied Molecular Orbital (HOMO) was at orbital 13. The HOMO
was calculated by dividing the sum of the total number of electrons in
the molecule by 2. The Lowest Unoccupied Molecular Orbital (LUMO) was at
orbital 14. The LUMO was the orbital that would get filled by the
excited valence electron(s) from the HOMO if proper excitation occurs.
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CLICK IMAGE TO ACTIVATE 3D Figure 5: Highest Occupied Molecular Orbital for FCl using 6-21G calculation
CLICK IMAGE TO ACTIVATE 3D Figure 6: Lowest Unoccupied Molecular Orbital for FCl using 6-21G calculation
The
electrostatic potential of FCl using 6-21G calculation was shown in Figure 7.
The electrostatic potential used a color spectrum, which uses red to
indicate the lowest electrostatic potential and blue to indicate the
highest electrostatic potential.5
The electrostatic potential shows the electron distribution to the molecules.5
The partial atomic charge was shown in Figure 8.
It was distribute by the asymmetric scatter of the electrons in the
molecule. Fluorine was more electronegative than chlorine. Therefore,
the fluorine had the negative partial atomic charge since the electrons
were more likely to hanging around fluorine.
The bond stretch was shown in Figure 9.
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CLICK IMAGE TO ACTIVATE 3D Figure 7: Electrostatic Potential for FCl using 6-21G calculation
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CLICK IMAGE TO ACTIVATE 3D FCl Partial Atomic Charge
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CLICK IMAGE TO ACTIVATE 3D FCl bond stretch
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CLICK IMAGE TO ACTIVATE 3D FCl Sigma bonding
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CLICK IMAGE TO ACTIVATE 3D FCl Sigma anti-bonding
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Based on template by A. Herráez as modified by J. Gutow
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