(CH3)3CCl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in t-Butyl Chloride
	Table 1. Chlorine nqcc's in (CH3)3CCl (MHz).  Calculation was made on the structure given below in Table 2.     Calc. Expt. / Ref.     35Cl Xzz - 67.87 - 67.3155(28)  [1] - 67.312(3)  [2]   - 66.9(15)  [3]   37Cl Xzz - 53.49 - 53.053(3)  [2]
	The difference between calculated and experimental [1,2] 35Cl nqcc's is 0.56 MHz (0.83 %).  For 37Cl, the difference is 0.44 MHz (0.82 %).
	Table 2. Structure parameters, heavy atom rs [2] (Å and degrees). Calculation was made on the heavy atom substitution structure.  Tetrahedral symmetry with CH = 1.090 Å was assumed for the methyls.   CCl 1.803 CC 1.530 CCC 110.9
	[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).
	Related ...
	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
						CH33CCl.html
						Last Modified 3 June 2003