FCCCl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Chlorofluoroacetylene
	Guarnieri and Andolfatto [1] determined the chlorine nqcc's in FCCCl, and calculated effective structures as a function of assumed CC bond length.  Chlorine nqcc's were calculated on these several structures, and on an approximate equilibrium structure (~ re) given by MP2/aug-cc-pVTZ(G03) optimization with empirically corrected bond lengths.  These are compared with the experimental nqcc's in Tables 1 and 2.
	Table 1. Chlorine nqcc's in FCCCl (Xzz / MHz).  Calculation was made on the effective molecular structures.     r(CC) Calc. Expt. [1]     35Cl 1.200 - 82.82 - 83.0(1)   1.203 - 82.62   1.206 - 82.54 1.209 - 82.45   37Cl 1.200 - 65.27 - 65.6(1)   1.203 - 65.12 1.206 - 65.05 1.209 - 64.98
	Chlorofluoroacetylene.  Molecular Structure, ro [1]
	If CC = 1.200 Å, then FC = 1.278 Å and CCl = 1.636 Å.
	If CC = 1.203 Å, then FC = 1.276 Å and CCl = 1.634 Å.
	If CC = 1.206 Å, then FC = 1.274 Å and CCl = 1.633 Å.
	If CC = 1.209 Å, then FC = 1.270 Å and CCl = 1.632 Å.
	Table 2.  Chlorine nqcc's in FCCCl (MHz).  Calculation was made on the ~ re molecular structure.     Calc. Expt. [1]   35Cl Xzz - 83.14 - 83.0(1)   37Cl Xzz - 65.52 - 65.6(1)
	Chlorofluoroacetylene.  Molecular strcuture, ~ re (Å).   FC 1.2775 CC 1.1958 CCl 1.6392
	[1] A.Guarnieri and M.Andolfatto, Z.Naturforsch. 36a,899(1981).
	HCCH		HCCF		HCCBr		HCCCH3
	HCCCl		HCCCN		HCCNC		HCCCF3
	Table of Contents
	Molecules/Chlorine
						FCCCl.html
						Last Modified 2 Nov 2006