CH3NF2

















 





 





 









Nitrogen


Nuclear Quadrupole Coupling Constants

in Methyl Difluoroamine


 








 








 


 





Calculation of the nitrogen nqcc's in methyl difluoroamine was made here on a ro molecular structure derived by Pierce et al. [1], and on a ropt structure derived here by MP2/aug-cc-pVTZ optimization.  These are compared with the experimental nqcc's [1] in Table 1.  Structure parameters are given in Table 2.


 








In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  (degrees) is the angle between its subscripted parameters.  

RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of nitrogen efg's/nqcc's.

 








 








   








Table 1.  14N nqcc's in Methyl Difluoroamine (MHz).  Calculation was made on the ro and ropt structures.
   










Calc /ro
Calc /ropt
Expt. [1]
   








Xaa
6.305

6.276

6.45

Xbb
0.839

0.731

0.46

Xcc - 7.144
- 7.007
- 6.91

Xbc
4.411

4.406

2.8(6)


 







RMS
0.27 (5.9 %)
0.22 (4.7 %)



RSD
0.030 (1.3 %) 0.030 (1.3 %)


 







Xxx
2.796
2.725




Xyy
6.305
6.276




Xzz - 9.102

9.002




ETA
0.385
0.394




z,b
113.9

114.4




b,NC
  25.3

  25.2




z,NC
139.3

139.6




 








 








 







 




Table 2. Methyl Difluoroamine.  Molecular structure parameters, ro and ropt = MP2/aug-cc-pVTZ optimization. ( and degrees).

 



ro [1]
  ropt





CN
1.449 1.4569

NF
1.413 1.4038

FNF
100o59'
101.65o

CNF
104o38'
103.82o

CHs
1.091 1.0876

CHa
1.091 1.0858

NCHs
110o22'
110.62o

NCHa
106o14'
106.59o

HsCHa 111o45'
111.33o

HaCHa 110o15'
110.18o







 








 








[1] L,Pierce, R.G.Hayes, J.F.Beecher, J.Chem.Phys. 46(11),4352(1967).


 








 








CH3NH2 NHF2
NH2F




 








 








Table of Contents




Molecules/Nitrogen




 








 













CH3NF2.html






Last Modified 19 Jan 2017