NFH2						PDF
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Monofluoroamine
	Nitrogen nqcc's in monofluoroamine and an ro 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 ro structure are compared with the experimental values in Table 1, those calculated on the ab initio re 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 y-axis is chosen coincident with the inertia b-axis, these are perpendicular to the symmetry plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
	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 B3PW91/6-311+G(df,pd) model for calculation of the nqcc's.
	Table 1.  Nitrogen nqcc's in NFH2 (MHz).  Calculation was made on the ro  molecular structure of Christen et al. [1].     Calc. Expt. [1]     14N Xaa 7.248 7.16 Xbb - 0.595 - 0.61 Xcc - 6.652 - 6.55 |Xac| 1.654   RMS 0.08 (1.7 %) RSD 0.030 (1.3 %)   Xxx 7.442 Xyy - 0.595 Xzz - 6.846 ETA - 1.174 Øz,a 83.30 Øa,NF   3.59 Øz,NF 79.71
	Table 2.  Nitrogen nqcc's in NFH2 (MHz).  Calculation was made on the re  molecular structures, (1) and (2), of Demaison et al. [2].  See Table 3.     Calc. (1) Calc. (2) Expt. [1]   14N Xaa 7.202 7.206 7.16 Xbb - 0.616 - 0.616 - 0.61   Xcc - 6.586 - 6.590 - 6.55 |Xac| 1.662 1.666   RMS 0.032 (0.68 %) 0.035 (0.74 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 7.400 7.404 Xyy - 0.616 - 0.616 Xzz - 6.784 - 6.788 ETA - 1.182 - 1.181 Øz,a 83.22 83.21 Øa,NF   3.66   3.65 Øz,NF 79.56 79.56
	Table 3. Molecular structure parameters (Å and degrees).    ro [1] re(1) [2] re(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).
	NF2H		NH3		NF3
	NH2Cl		NCl3
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						Last Modified 30 June 2008