H-CC-CC-Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Chlorodiacetylene
	Calculation of the Cl nqcc's in chlorodiacetylene was made on an approximate equilibrium structure derived by MP2/aug-cc-pVTZ optimization with empirically corrected 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 H-CC-CC-Cl (MHz).   Calc. Expt. [1]     35Cl eqQ - 79.22 - 79(10)   37Cl eqQ - 62.44
	Table 2.  H-CC-CC-Cl Molecular structure parameters (Å). H-C 1.0623 CC 1.2092 C-C 1.3693 CC 1.2097 C-Cl 1.6286
	[1] A.Bjørseth, E.Kloster-Jensen, K.-M.Marstokk, and H.Møllendal, J.Mol.Struct. 6,181(1970).
	HCCCl		ClCCBr		ClCCI
	FCCCl		ClCCCN		ClCCCl
	Table of Contents
	Molecules/Chlorine
	Molecules/Bromine
						HCCCCCl.html
						Last Modified 30 Oct 2011