HCC-CF3
		Deuterium
	Nuclear Quadrupole Coupling Constants
		in Trifluoromethyl Acetylene
	The deuterium nqcc in trifluoromethyl acetylene (3,3,3-trifluoropropyne) and the zero-point average molecular structure were determined by Cox, Ellis, Legon, and Wallwork [1].
	Table 1. Deuterium nqcc's in HCCCF3 (kHz).     Calculation was made on [a] the rz structure, in which HC = 1.0510 Å, and on [b] the rz structure, but with HC = 1.0624 Å (see below).   Calc. Expt. [1]     2H Xzz 227.6 [a] 201.9(52)   212.3 [b]
	Table 2.  Structure parameters (Å). rz [1] HC 1.0510 HCC 1.2012 CCF3 1.4742 CF 1.3372 FCF 108.27   Approximate equilibrium HC and CC bond lengths were derived as discussed in Summary/Acetylenes.  These are r(HC) = 1.0624 Å and r(CC) = 1.2011 Å.  The r(HC) and rz(HC) are quite different, whereas r(CC) and rz(CC) are essentially equal.
	[1] A.P.Cox, M.C.Ellis, A.C.Legon, and A.Wallwork, J.Chem.Soc. Faraday Trans. 89,2937(1993).
	HCCH		HCCF		HCCCl		HCCBr
	HCC-CCH		HCCCN		HCCNC		HCCCH3
	Table of Contents
	Molecules/Deuterium
	Summary/Acetylenes  Deuterium nqcc's in DCC-X.
						HCCCF3.html
						Last Modified 30 May 2003