C5H7Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in 1-Chlorobicyclo[1.1.1.]pentane
	The 35Cl nqcc in 1-chlorobicyclo[1.1.1.]pentane (C5H7Cl) was determined by Cox and Harmony  [1], who also derived a heavy atom molecular structure, rexpt.  Calculation of the Cl nqcc was made on this structure, and on an ab initio structure ropt determined here by the methods of the Lille group [2-4].
	Calculated nqcc's are compared with the experimental value in Table 1.  Structure parameters are compared in Table 2.
	Table 1.  Chlorine nqcc's in 1-Chlorobicyclo[1.1.1.]pentane (MHz).     Calc. [a] rexpt, CCl = 1.761(12) Å Calc. [b] ropt, CCl = 1.756 Å.       Calc. Expt. [1]     35Cl Xzz - 68.20  [a] - 66.63(15) - 67.65  [b]     37Cl Xzz - 53.75  [a] - 53.32  [b]
	With CCl = 1.761 Å [1], the difference between calculated and experimental 35Cl nqcc's is 1.57 MHz (2.4 %).
	With CCl = 1.756 Å, the difference between calculated and experimental 35Cl nqcc's is 1.02 MHz (1.5 %).
	Table 2.  1-Chlorobicyclo[1.1.1.]pentane.  Heavy atom structure parameters (Å and degrees).  Complete structures are given here in Z-matrix format.   rexpt ropt ClC(2) 1.761(12) 1.756 C(2)C(3) 1.536(7) 1.535 C(3)C(6) 1.556(7) 1.547 C(2)C(3)C(6) 73.47(50) 72.91
	For the ropt structure, rotational constant B is 2184.1 MHz compared with the experimental Bo of 2161.226(3) MHz [1].
	For rexpt, the CH bond lenths used in the calculation are the same as the ropt values.
	[1] K.W.Cox and M.D.Harmony, J.Mol.Spectrosc. 36,34(1970).
	[2] J.Demaison, J.Cosléou, R.Bocquet, and A.G.Lesarri, J.Mol.Spectrosc. 167,400(1994).
	[3] J.Demaison and G.Wlodarczak, Structural Chem. 5,57(1994).
	[4] I.Merke, L.Poteau, G.Wlodarczak, A.Bouddou, and J.Demaison, J.Mol.Spectrosc. 177,232(1996).
	1-Chloroadamantane				t-Butyl Chloride
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	Molecules/Chlorine
						C5H7Cl.html
						Last Modified 3 June 2003