SF5Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Thiopentafluorochloride
	Chlorine nqcc's in thiopentafluorochloride were first measured by Murty and Mohanty [1], and remeasured by Bellet et al. [2].  Marsden and Bartell [3] determined a molecular structure by combined analysis of electron diffraction and microwave data.  Substitution SCl bond lengths were derived by Kewley et al. [4], and Bellet et al. [2].
	Calculation of the nqcc's was made on the ed + mw structure of Marsden and Bartell [3], and on this structure but with the substitution SCl bond lengths of Bellet et al. [2] and of Kewley et al. [4].  These are compared with the experimental nqcc's in Table 1.  Structure parameters are given in Table 2.
	Table 1. Chlorine nqcc's in SF5Cl (MHz).   Calc. [a] Marsden and Bartell structure. Calc. [b] Marsden and Bartell + Bellet et al. Calc. [c] Marsden and Bartell + Kewley et al.     Calc. Expt. [2]     35Cl Xzz - 86.55 [a] - 85.35(20) - 86.30 [b] - 86.01 [c]   37Cl Xzz - 68.21 [a] - 67.66(10) - 68.02 [b] - 67.79 [c]
	The difference between calculated [c] and experimental 35Cl nqcc's is   0.66 MHz (0.77 %).  For 37Cl, the difference is 0.13 MHz (0.19 %).
	Table 2. Structure parameters, ed + mw [3] (Å and degrees).
					SFeq		1.566
					SFax		1.588
					ClSFeq		90.7
					SCl		2.047
					rs(SCl) [2]		2.0392
					rs(SCl) [4]		2.0301
	[1] K.S.R.Murty and A.K.Mohanty, Indian J.Phys. 44,635(1970).
	[2] J.Bellet, R.Jurek, and J.Chanussot, J.Mol.Spectrosc. 78,16(1979).
	[3] C.J.Marsden and L.S.Bartell, Inorg.Chem. 15,3004(1976).
	[4] R.Kewley, K.S.R.Murty, and T.M.Sugden, Trans. Faraday Soc. 56, 1732(1960).
	SF5Br
	Table of Contents
	Molecules/Chlorine
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						Last Modified 3 June 2003