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Nitrogen



Nuclear
Quadrupole Coupling Constants 



in Monofluoroamine 























Nitrogen nqcc's in monofluoroamine and an r_{o} structure have been determined by Christen et al. [1]. Two Ab initio equilibrium structures were derived by Demaison et al. [2]. Coupling constants calculated on the r_{o} structure are compared with the experimental values in Table 1, those calculated on the ab initio r_{e} structures, in Table 2. Structure parameters are given in Table 3. 












In Tables 1 and 2, 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.
The nqcc yaxis is chosen coincident with the inertia baxis, these
are perpendicular to the symmetry plane of the molecule. Ø (degrees)
is the angle between its subscripted parameters. ETA = (X_{xx}
 X_{yy})/X_{zz}. 


RMS is the root mean square
difference between calculated and experimental nqcc's (percentage of
average experimental nqcc). RSD is the residual stand deviation
of calibration of the B3PW91/6311+G(df,pd) model for calculation of
the nqcc's. 































Table 1. Nitrogen nqcc's
in NFH_{2} (MHz). Calculation was made on the r_{o } molecular structure of Christen et al. [1]. 













Calc. 

Expt. [1] 










^{14}N 
X_{aa} 

7.248 

7.16 



X_{bb} 
 
0.595 
 
0.61 



X_{cc} 
 
6.652 
 
6.55 



X_{ac} 

1.654 













RMS 

0.08 (1.7 %) 





RSD 

0.030 (1.3 %) 













X_{xx} 

7.442 





X_{yy} 
 
0.595 





X_{zz} 
 
6.846 





ETA 
 
1.174 





Ø_{z,a} 

83.30 





Ø_{a,NF} 

3.59 





Ø_{z,NF} 

79.71 













































Table 2. Nitrogen nqcc's
in NFH_{2} (MHz). Calculation was made on the r_{e } molecular structures, (1) and (2), of Demaison et al. [2]. See Table 3. 















Calc. (1) 

Calc. (2) 

Expt. [1] 












^{14}N 
X_{aa} 

7.202 

7.206 

7.16 



X_{bb} 
 
0.616 
 
0.616 
 
0.61 



X_{cc} 
 
6.586 
 
6.590 
 
6.55 



X_{ac}_{} 

1.662 

1.666 















RMS 

0.032 (0.68 %) 
0.035 (0.74 %) 




RSD 

0.030 (1.3 %) 
0.030 (1.3 %) 














X_{xx} 

7.400 

7.404 





X_{yy} 
 
0.616 
 
0.616 





X_{zz} 
 
6.784 
 
6.788 





ETA 
 
1.182 
 
1.181 





Ø_{z,a} 

83.22 

83.21 





Ø_{a,NF} 

3.66 

3.65 





Ø_{z,NF} 

79.56 

79.56 































Table 3. Molecular structure parameters (Å and degrees). 







r_{o} [1] 
r_{e}(1) [2] 
r_{e}(2) [2] 






NH 
1.0225 
1.0175 
1.0169 

NF 
1.4329 
1.4221 
1.4220 

FNH 
101.08 
105.17 
105.25 

HNH 
106.27 
101.47 
101.43 























[1] D.Christen, R.Minkwitz, and R.Nass,
J.Am.Chem.Soc. 109,7020(1987). 


[2] J.Demaison, L.Margulès, and J.E.Boggs, Chem.Phys. 260,65(2000). 






















NF_{2}H_{} 
NH_{3} 
NF_{3} 



NH_{2}Cl 
NCl_{3} 


























Table of Contents 





Molecules/Nitrogen 






























NFH2.html 






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Modified 30 June 2008 









