|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
2-F-C6H4-CH2NH2
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Nitrogen
|
|
|
Nuclear
Quadrupole Coupling Constants |
|
|
|
in 2-Fluorobenzylamine |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Calculation of the nitrogen nqcc
tensor in the "global minimum" [1] conformer
of 2-fluorobenzylamine was made here on molecular structures given by B3P86/6-31G(d,p) and B3P86/6-31G(3d,3pd)
optimization. These are
compared in Table 1 with the experimental nqcc's of Melandri et al. [1].
Structure parameters are given here in Z-matrix format. Rotational constants
are given in Table 2, dipole moments and quartic centrifugal distortion constants in Table 3.
|
|
|
|
|
|
|
|
|
|
|
|
|
In Table 1, subscripts a,b,c refer to
the principal axes of the inertia tensor, subscripts x,y,z to the
principal axes of the nqcc tensor. ETA = (Xxx - Xyy)/Xzz. Ø (degrees) is the angle between
its subscripted parameters.
|
|
|
RMS is the root mean square
difference between calculated and experimental nqcc's (percentage of
average experimental nqcc). RSD is the residual standard
deviation
of calibration of the B3PW91/6-311+G(df,pd) model for calculation of
the efg's/nqcc's. |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
|
Table 1.
Nitrogen nqcc's in 2-Fluorobenzylamine
(MHz). Calculation was made here on molecular structures given by (1) B3P86/6-31G(d,p) and (2) B3P86/6-31G(3d,3pd)
optimization. |
|
| |
|
|
|
|
|
|
|
|
|
|
|
Calc (1)
|
|
Calc (2)
|
|
Expt [1] |
|
| |
|
|
|
|
|
|
|
|
|
Xaa |
- |
3.429
|
-
|
3.508
|
- |
3.423(3)
|
|
|
Xbb |
|
1.172
|
|
1.226
|
|
1.144(1)
|
|
|
Xcc |
|
2.257
|
|
2.282
|
|
2.279(1)
|
|
|
Xab |
-
|
2.060
|
-
|
1.902
|
|
|
|
|
Xac |
-
|
1.784
|
-
|
1.811
|
|
|
|
|
Xbc |
-
|
0.267
|
-
|
0.299
|
|
|
|
|
|
|
|
|
|
|
|
|
|
RMS |
|
0.021 (0.92 %)
|
|
0.068 (3.0 %)
|
|
|
|
|
RSD |
|
0.030 (1.3 %) |
|
0.030 (1.3 %) |
|
|
|
|
|
|
|
|
|
|
|
|
|
Xxx |
|
1.805
|
|
1.797
|
|
|
|
|
Xyy |
|
2.862
|
|
2.853
|
|
|
|
|
Xzz |
- |
4.667
|
-
|
4.650
|
|
|
|
|
ETA |
|
0.226
|
|
0.227
|
|
|
|
|
Øz,CN |
|
107.5
|
|
107.8
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
Table 2.
2-Fluorobenzylamine.
Rotational Constants (MHz). Calc (1) = B3P86/6-31G(d,p) opt, Calc (2) = B3P86/6-31G(3d,3p) opt.
|
|
|
|
|
|
|
|
Calc (1)
|
Calc (2)
|
Expt [1]
|
|
|
|
|
|
|
A |
2809
|
2763
|
2746.6589(5)
|
|
B |
1411
|
1419
|
1413.9018(2)
|
|
C |
1000
|
1002
|
998.4537(2)
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
Table 3.
2-Fluorobenzylamine. Dipole Moments and Quartic Centrifugal
Distortion Constants. Calc (1) = B3LYP/cc-pVTZ, Calc (2) =
B3LYP/6-311++G(d,p)
|
|
|
|
|
|
|
|
|
|
|
|
Calc (1) |
|
Calc (2)
|
|
Expt [1]
|
|
|
|
|
|
|
|
|
|
|µa| /D
|
|
1.81
|
|
2.11
|
|
|
|
|µb| /D
|
|
0.65
|
|
0.79
|
|
|
|
|µc| /D
|
|
0.47
|
|
0.45
|
|
|
|
|
|
|
|
|
|
|
|
DJ /kHz
|
|
0.071
|
|
0.070
|
|
0.064(4)
|
|
DJK /kHz |
|
0.57
|
|
0.61
|
|
0.43(2)
|
|
DK /kHz |
|
0.84
|
|
0.90
|
|
1.25(8)
|
|
d1 /kHz |
-
|
0.017
|
-
|
0.016
|
|
|
|
d2 /kHz |
-
|
0.0033
|
-
|
0.0034
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
[1] S.Melandri, A.Maris, C.Calabrese, L.Evangelisti, and W.Caminati, Abstract FC01, 68th International Symposium on Molecular Spectroscopy, June 21, 2013
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Benzyl Cyanide
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Table of Contents |
|
|
|
|
|
Molecules/Nitrogen |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
2FBA.html |
|
|
|
|
|
|
Last
Modified 29 Jan 2014 |
|
|
|
|
|
|
|
|
|
|