HCCF
		Deuterium
	Nuclear Quadrupole Coupling Constants
		in Fluoroacetylene
	The deuterium nqcc in fluoroacetylene was measured by Weiss and Flygare [1], Heineking et al. [2], and Sutter and Dreizler [3].  Equilibrium structures were derived by Botschwina et al. [4] and Borro et al. [5].
	Table 1. Deuterium nqcc's in HCCF (kHz).     Calc. [a] re structure of Botschwina et al. [4] Calc. [b] re structure of Borro et al. [5]   Calc. Expt.     2H Xzz 220.5 [a] 210.9(14) [3]   218.9 [b] 205.4(12) [2] 212(10) [1]
	Table 2.  Structure parameters (Å). re [4] re [5] HC 1.0591 1.0603 CC 1.1961 1.1962 CF 1.2765 1.2764
	Demaison and Wlodarczak [6] suggest a HC bond length of 1.060 Å based on their investigation of the correlation between equilibrium bond length and isolated stretching frequency.
	[1] V.W.Weiss and W.H.Flygare, J.Chem.Phys. 45,8(1966).
	[2] N.Heineking, M.Andolfatto, C.Kruse, W.Eberstein, and H.Dreizler, Z.Naturforsch. 43a,755(1988).
	[3] D.H.Sutter and H.Dreizler, Z.Naturforsch. 56a,425(2001).
	[4] P.Botschwina and S.Seeger, J.Mol.Struct. 320,243(1994). P.Botschwina, M.Oswald, J.Flügge, A.Heyl, and R.Oswald, Chem. Phys.Lett. 209,117(1993).
	[5] A.F.Borro, I.M.Mills, and A.Mose, Chem.Phys. 190,363(1995).
	[6] J.Demaison and G.Wlodarczak, Struct.Chem. 5,57(1994).
	HCCH		HCCCl		HCCBr		HCCCH3
	HCC-CCH		HCCCN		HCCNC		HCCCF3
	Table of Contents
	Molecules/Deuterium
	Summary/Acetylenes  Deuterium nqcc's in DCC-X.
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						Last Modified 29 May 2003