FC(=O)N=SF2
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Fluoroformyliminosulfur difluoride
	The microwave spectrum of fluoroformyliminosulfur difluoride was first investigated by Bailey and Graybeal [1].  Molcular conformation and a partial ro structure was determined.  Subsequently, an rz structure was determined by Leibold et al. [2].  Calculation of the nitrogen nqcc tensor was made here on this rz structure.  These calculated nqcc's are given in Table 1, structure parameters are compared in Table 2.
	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.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the Cs plane of the molecule.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.
	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 fluoroformyliminosulfur difluoride (MHz).     Calc. Expt.     14N Xaa 2.951 Xbb - 1.900 Xcc - 1.051 |Xab| 0.958   RSD 0.030 (1.3 %)   Xxx - 2.082 Xyy - 1.051 Xzz 3.133 ETA 0.329 Øz,a 10.77 Øa,N=S   8.60 Øz,N=S 19.37
	Table 2.  Fluoroformyliminosulfur difluoride.  Molecular structure parameters (Å and degrees).  Values in brackets are assumed.       rz [2] ro [1] C=O 1.181(4) [1.181] C-F 1.322(6) [1.348] N-C 1.395(6)  1.476 S=N 1.479(4)  1.405 S-F 1.586(2)  1.596 C-N=S 126.7(11)  128.5 N-C=O 129.3(8) [123.8] N-C-F 106.6(6) [114.9] F-C=O 124.1(10) [121.3] N=S-F 110.4(8)  107.3 F-S-F   93.4(3)    92.6
	[1] S.R.Bailey and J.D.Graybeal, J.Mol.Spectrosc. 92,117(1982).
	[2] C.Leibold, E.Cutin, C.O.Della Vedova, H.-G.Mack, R.Mews, and H.Oberhammer, J.Mol.Struct. 375,207(1996).
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 12 Jan 2014