(CH3)3CCl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in t-Butyl Chloride
	Chlorine nqcc's [1 - 3] and a heavy atom substitution molecular structure [2] of t-butyl chloride have been reported.  Calculations of the nqcc's were made here on this rs structure (with tetrahedral symmetry and CH = 1.090 Å assumed for the methyls); and on an ~re structure given by MP2/aug-cc-pVTZ optimization with empirically corrected C-C and CCl bond lengths.  Calculated and experimental nqcc's are compared in Table 1, structure parameters are given in Table 2.
	Table 1. Chlorine nqcc's in (CH3)3CCl (MHz).  Calculation was made on the rs and ~re structures.      Calc. Expt. / Ref.     35Cl Xzz - 67.87  (rs) - 67.3155(28)  [1] - 67.60  (~re) - 67.312(3)  [2]   - 66.9(15)  [3] - 67.12(32)  [4]   37Cl Xzz - 53.49  (rs) - 53.053(3)  [2] - 53.28  (~re)
	The difference between calculated (rs) and experimental [1] 35Cl nqcc's is 0.56 MHz (0.83 %).  For 37Cl, the difference is 0.44 MHz (0.82 %).
	The difference between calculated (~re) and experimental [1] 35Cl nqcc's is 0.29 MHz (0.42 %).  For 37Cl, the difference is 0.22 MHz (0.42 %).
	Table 2.  t-Butyl Chloride.  Heavy atom structure parameters rs [2] and ~re (Å and degrees).  Complete structures are given here in Z-matrix format. For calculation on the heavy atom substitution structure, tetrahedral symmetry with CH = 1.090 Å was assumed for the methyls.    rs   ~re CCl 1.803 1.8118 CC 1.530 1.5164 CCC 110.9 111.42
	[1] Z.Kisiel, E.Białkowska-Jaworska, O.Desyatnyk, B.A.Pietrewicz, and L.Pszcółkowski, J.Mol.Spectrosc. 208,113(2001).
	[2] M.C.Ellis, A.C.Legon, C.A.Rego, and D.J.Millen, J.Mol.Struct. (Theochem) 200,353(1989).
	[3] D.R.Lide Jr. and M.Jen,  J.Chem.Phys. 38,1504(1963).
	[4] J.H.Carpenter, R.Crane, J.G.Smith, J.Mol.Spectrosc. 141,91(1990).
	S.Kassi, D.Petitprez, and G.Wlodarczak, J.Mol.Struct. 517-518,375(2000).  35Cl and 37Cl nqcc's in 13C and fully deuterated species, and rs(CCl) = 1.8029(3) Å.
	(CH3)3SiCl		(CH3)3CBr		1-Chloroadamantane
	Table of Contents
	Molecules/Chlorine
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						Last Modified 18 Aug 2009