C10H15Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in 1-Chloroadamantane
	Ellis et al. [1] measured the chlorine nqcc's in 1-chloroadamantane and determined a substitution CCl bond length of 1.8283 Å.  Chadwick et al [2] derived an effective structure with CC = 1.541 Å and CCl = 1.790 Å under the assumption that all angles are tetrahedral and all CH bond lengths are 1.09 Å.
	Calculation of the chlorine nqcc's was made on the structure of Chadwick et al., and on this structure but with the CCl bond distance of Ellis et al.  The results are shown in Table 1.
	Table 1.  Chlorine nqcc's in 1-Chloroadamantane (MHz).     Calc. [a] Chadwick CCl = 1.790 Å Calc. [b] Ellis CCl = 1.8283 Å.       Calc. Expt. [1]     35Cl Xzz - 67.50  [a] - 66.321(5) - 68.10  [b]     37Cl Xzz - 53.20  [a] - 52.277(5) - 53.67  [b]
	With CCl = 1.790 Å [2], the difference between calculated and experimental 35Cl nqcc's is 1.18 MHz (1.8 %).  For 37Cl, the difference is 0.92 MHz (1.8 %).
	With CCl = 1.8283 Å [1], the difference between calculated and experimental 35Cl nqcc's is 1.78 MHz (2.7 %).  For 37Cl, the difference is 1.39 MHz (2.8 %).
	[1] M.C.Ellis, A.C.Legon, C.A.Rego, and D.J.Millen, J.Mol.Struct. (Theochem) 200,353(1989).
	[2] D.Chadwick, A.C.Legon, and D.J.Millen, J.Chem.Soc.(A) 1116(1968).
	t-Butyl Chloride			t-Butyl Bromide
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	Molecules/Chlorine
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						Last Modified 3 June 2003