|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
BrClCF2 |
PDF |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Chlorine and Bromine |
|
|
|
Nuclear
Quadrupole Coupling Constants |
|
|
|
in Bromochlorodifluoromethane |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Chlorine and bromine nqcc's in bromochlorodifluoromethane
were determined by Kisiel et al. [1]. An effective ro
molecular structure was derived by Bettens and Brown [2]. Calculation
of the nqcc's was made here on this structure. Calculated and experimental
nqcc's are compared in Tables 1-4. Structure parameters are given
in Table 5. |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
In Tables 1 - 4, the subscripts
a,b,c refer to the principal axes of the inertia tensor. Subscripts x,y,z refer to the principal axes of the nqcc tensor.
The nqcc y-axis is chosen coincident with the c-axis. Ø
(degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz. |
|
|
|
|
|
|
|
|
|
|
|
|
RMS is the root mean square
difference between calculated and experimental diagonal nqcc
(percentage of average of absolute experimental nqcc's).
RSD
is the residual standard deviation of the calibration of the
computional model for calculation of the nqcc's. |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
Table 1. Chlorine nqcc's
in 79Br35ClCF2 (MHz). |
|
| |
|
|
|
|
|
|
|
|
|
|
|
Calc. |
|
Expt. [1] |
|
| |
|
|
|
|
|
|
|
|
35Cl |
Xaa |
- |
11.38 |
- |
11.2741(53) |
|
|
|
Xbb |
- |
27.55 |
- |
27.5950(39) |
|
|
|
Xcc |
|
38.94 |
|
38.8691(39) |
|
|
|
|Xab| |
|
58.72 |
|
58.370(91) |
|
|
|
|
|
|
|
|
|
|
|
RMS |
|
0.08 (0.30 %) |
|
|
|
|
|
RSD |
|
0.49 (1.1 %) |
|
|
|
|
|
|
|
|
|
|
|
|
|
Xxx |
|
39.80 |
|
39.503(90) |
|
|
|
Xyy |
|
38.94 |
|
38.8691(39) |
|
|
|
Xzz |
- |
78.74 |
- |
78.372(90) |
|
|
|
ETA |
- |
0.011 |
- |
0.0081(12) |
|
|
|
Øz,a |
|
48.92 |
|
48.979(6) |
|
|
|
Øa,CCl |
|
50.39 |
|
50.39 |
|
|
|
Øz,CCl |
|
1.47 |
|
1.41 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
Table 2. Bromine nqcc's
in 79Br35ClCF2 (MHz). |
|
| |
|
|
|
|
|
|
|
|
|
|
|
Calc. |
|
Expt. [1] |
|
| |
|
|
|
|
|
|
|
|
79Br |
Xaa |
|
556.57 |
|
547.0316(34) |
|
|
|
Xbb |
- |
247.17 |
- |
238.4658(23) |
|
|
|
Xcc |
- |
309.40 |
- |
308.5658(23) |
|
|
|
|Xab| |
|
249.88 |
|
258.583(44) |
|
|
|
|
|
|
|
|
|
|
|
RMS |
|
7.47 (2.0 %) |
|
|
|
|
|
RSD |
|
1.58 (0.39 %) |
|
|
|
|
|
|
|
|
|
|
|
|
|
Xxx |
- |
318.52 |
- |
315.948(24) |
|
|
|
Xyy |
- |
309.40 |
- |
308.5658(23) |
|
|
|
Xzz |
|
627.92 |
|
624.513(24) |
|
|
|
ETA |
- |
0.0145 |
- |
0.01182(4) |
|
|
|
Øz,a |
|
15.94 |
|
16.680(2) |
|
|
|
Øa,CBr |
|
17.30 |
|
17.30 |
|
|
|
Øz,CBr |
|
1.36 |
|
0.62 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
Table 3. Chlorine nqcc's
in 81Br35ClCF2 (MHz). |
|
| |
|
|
|
|
|
|
|
|
|
|
|
Calc. |
|
Expt. [1] |
|
| |
|
|
|
|
|
|
|
|
35Cl |
Xaa |
- |
11.06 |
- |
10.9499(39) |
|
|
|
Xbb |
- |
27.88 |
- |
27.9149(35) |
|
|
|
Xcc |
|
38.94 |
|
38.8649(35) |
|
|
|
|Xab| |
|
58.67 |
|
58.319(99) |
|
|
|
|
|
|
|
|
|
|
|
RMS |
|
0.08 (0.30 %) |
|
|
|
|
|
RSD |
|
0.49 (1.1 %) |
|
|
|
|
|
|
|
|
|
|
|
|
|
Xxx |
|
39.80 |
|
39.500(98) |
|
|
|
Xyy |
|
38.94 |
|
38.8649(35) |
|
|
|
Xzz |
- |
78.74 |
- |
78.365(98) |
|
|
|
ETA |
- |
0.011 |
- |
0.0081(13) |
|
|
|
Øz,a |
|
49.08 |
|
48.138(7) |
|
|
|
Øa,CCl |
|
50.55 |
|
50.55 |
|
|
|
Øz,CCl |
|
1.47 |
|
1.41 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
Table 4. Bromine nqcc's
in 81Br35ClCF2 (MHz). |
|
| |
|
|
|
|
|
|
|
|
|
|
|
Calc. |
|
Expt. [1] |
|
| |
|
|
|
|
|
|
|
|
81Br |
Xaa |
|
466.15 |
|
458.1861(23) |
|
|
|
Xbb |
- |
207.66 |
- |
200.4058(19) |
|
|
|
Xcc |
- |
258.49 |
- |
257.7776(19) |
|
|
|
|Xab| |
|
206.90 |
|
214.168(48) |
|
|
|
|
|
|
|
|
|
|
|
RMS |
|
6.23 (2.0 %) |
|
|
|
|
|
RSD |
|
1.58 (0.39 %) |
|
|
|
|
|
|
|
|
|
|
|
|
|
Xxx |
- |
266.12 |
- |
263.927(26) |
|
|
|
Xyy |
- |
258.49 |
- |
257.7776(19) |
|
|
|
Xzz |
|
524.61 |
|
521.705(26) |
|
|
|
ETA |
- |
0.0145 |
- |
0.01179(4) |
|
|
|
Øz,a |
|
15.78 |
|
16.520(2) |
|
|
|
Øa,CBr |
|
17.14 |
|
17.14 |
|
|
|
Øz,CBr |
|
1.36 |
|
0.62 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| Table 5. Structure
parameters, ro [2] (Å and degrees). |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
CBr |
1.9320(44) |
|
|
|
|
|
CCl |
1.7358(20) |
|
|
|
|
|
CF |
1.3398(20) |
|
|
|
|
|
BrCCl |
112.31 |
|
|
|
|
|
BrCF |
108.58 |
|
|
|
|
|
FCF |
106.8 |
|
|
|
|
|
|
|
|
|
|
| Z-Matrix |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| Cl |
|
|
|
|
|
|
|
|
|
| C |
1 |
R2 |
|
|
|
|
|
|
|
| Br |
2 |
R3 |
1 |
A3 |
|
|
|
|
|
| F |
2 |
R4 |
3 |
A4 |
1 |
D |
|
|
|
| F |
2 |
R4 |
3 |
A4 |
1 |
- D |
|
|
|
|
|
|
|
|
|
|
|
|
|
| R2 = 1.7358 |
|
|
|
|
|
|
| R3 = 1.9320 |
|
|
|
|
|
|
| R4 = 1.3398 |
|
|
|
|
|
|
| A3 = 112.31 |
|
|
|
|
|
|
| A4 = 108.58 |
|
|
|
|
|
|
| D = 122.117 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
[1] Z.Kisiel, E.Białkowska-Jaworska, and L.Pszczółkowski,
J.Mol.Spectrosc. 185,71(1997).
|
|
|
[2] R.P.A.Bettens and R.D.Brown, J.Mol.Spectrosc.
155,55(1992). |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
BrClCH2 |
CH3Cl |
CH3Br |
CF2Cl2 |
|
|
CHF2Cl |
CF3Cl |
CF3Br |
CH2Cl2 |
|
|
CH2FCl |
CH2Br2 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Table of Contents |
|
|
|
|
|
Molecules/Chlorine |
|
|
|
|
|
Molecules/Bromine |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
CBrClF2.html |
|
|
|
|
|
|
Last
Modified 15 Dec 2004 |
|
|
|
|
|
|
|
|
|
|