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 a structure given by MP2/aug-cc-pVTZ(G03) optimization with empirically corrected ~re C-C and C-Cl bond lengths.
	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] ~re, CCl = 1.7581 Å.       Calc. Expt. [1]     35Cl Xzz - 68.20  [a] - 66.63(15) - 67.78  [b]     37Cl Xzz - 53.75  [a] - 53.42  [b]
	The difference between calculated [a] and experimental 35Cl nqcc's is 1.57 MHz (2.4 %).
	The difference between calculated [b] and experimental 35Cl nqcc's is 1.15 MHz (1.7 %).
	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   ~re ClC(2) 1.761(12) 1.7581 C(2)C(3) 1.536(7) 1.5377 C(3)C(6) 1.556(7) 1.5493 C(2)C(3)C(6) 73.47(50) 72.96
	For the ~re structure, the rotational constant Be is 2177.76 MHz, whereas the experimental Bo of 2161.226(3) MHz [1].
	[1] K.W.Cox and M.D.Harmony, J.Mol.Spectrosc. 36,34(1970).
	1-Chloroadamantane				t-Butyl Chloride
	Table of Contents
	Molecules/Chlorine
						C5H7Cl.html
						Last Modified 4 Nov 2009