Difluoroamine
The models presented are
built using the best ab initio level of
theory. The highest level of theory which is the large
DVZ basis set of the molecule.
Figure 1: NHF2 Molecule,
Numbered
Table 1: Bond lengths of NHF2 in each basis.
Basis Type Bond Length Measurments (pm) |
| Bonds (pm) |
6-21G |
6-31G |
DVZ |
| N1-F2 |
140.3 |
142.6 |
140.3 |
| N1-F3 |
140.3 |
142.6 |
140.3 |
| N1-H4 |
100.7 |
101.5 |
100.7
|
The bond lengths vary from basis to basis which provides an
example of the differences in each basis. Therefore,
it is important to do calculations progressing from basis to
basis. The following present configurations in the
three basis used displaying the minor differences. The
literature values for N1-F2, N1-F3, N1-H4 are 1.3528,
1.3528, 1.024 respectively.1
|
| Bond lengths and Angles in 621G
Basis |
|
|
Bond lengths and Angles in 623G
Basis |
|
Bond lengths and Angles in DVZ
Basis |
|
Lowest Unoccupied Molecular
Orbital |
LUMO is the lowest unoccupied orbital a molecule can
have. The orbital configuration is presented here.
|
Highest Occupied Molecular
Orbital |
The HOMO orbital is the highest energy molecular orbital
occupied by electrons. From the model, it can be
predicted how a molecule will react. The orbital configuration
is presented here.
Red denotes regions of relative negative potential and blue
regions of relative positive potential.
Table 2: NHF2 frequencies
and intensities used to determine top 3 most occuring
vibrational configurations (in red).
|
FREQUENCY: |
IR INTENSITY: |
| 1 |
25.87 |
0.75482 |
| 2 |
7.66 |
0.00815 |
| 3 |
2.73 |
0.01871 |
| 4 |
1.1 |
0.00176 |
| 5 |
3.11 |
0.00307 |
| 6 |
7.83 |
0.12393 |
| 7 |
527.28 |
0.16727 |
| 8 |
1068.34 |
0.8596 |
| 9 |
1082.15 |
3.7797 |
| 10 |
1371.56 |
1.56896 |
| 11 |
1591.77 |
0.20665 |
| 12 |
3726.92 |
0.2745 |
The vibrational configurations corresponding to the top 3 IR
intensities are listed below.
|
Vibrational Configuration at
1082 cm-1 |
|
Vibrational Configuration at
1371 cm-1 |
|
Vibrational Configuration at
1068 cm-1 |
Dipole moments at each level of theory for difluoroamine. The
experimental value is 1.92 D2.
These values were relatively close to the experimental
value found in the CRC Handbook.
Table 3: Dipole moments of
Difluoroamine
Theory
Basis
|
Dipole
Moment (D)
|
621G
|
2.589398
|
631G
|
2.693035
|
DZV
|
2.699260
|
References:
(1) Lide, D. R., CRC Handbook of Chemistry and
Physics, 77th Edition, CRC Press,1996-1997
(2) Lide, D. R. CRC Handbook of Chemistry
and Physics; CRC Press: Boca Raton,
1992.
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