HCCCl
		Deuterium and Chlorine
	Nuclear Quadrupole Coupling Constants
		in Chloroacetylene
	Chloroacetylene has been the subject of a number of spectroscopic studies.  Relevant to this work are the publications of Heineking et al. [1], Tack and Kukolich [2], Weiss and Flygare [3], Horn et al. [4], and LeGuennec et al. [5].  [1], [2], and [3] each report measurements of both deuterium and chlorine nqcc's.  [4] and [5] report respectively re and rmrho molecular structures.  Nakata and Kuchitsu derived an rc structure [6].
	Calculation was made here of the deuterium and chlorine nqcc's on the re and rc structures.  These are compared with the experimental values in Table 1.  The re, rmrho, and rc structure parameters are compared in Table 2.
	Table 1. Deuterium and Chlorine nqcc's in HCCCl (MHz).     Calc. Expt.     2H Xzz 0.2172  re 0.2070(28) [1]   0.2141  rc 0.2085(15) [2] 0.225(18) [3]   35Cl Xzz - 79.60  re - 79.7358(19) [1] - 79.13  rc - 79.7395(10) [2] - 79.67(1) [3] 37Cl Xzz - 62.73  re - 62.8451(27) [1] - 62.36  rc
	The difference between calculated (on re structure) and experimental [1] 2H nqcc's is 10.2 kHz (4.9 %).  For 35Cl [1], the difference is 0.14 MHz (0.17 %), and for 37Cl [1], 0.11 MHz (0.18 %).
	Table 2.  Structure parameters (Å). re [4] rmrho [5] rc [6] rs [7] HC 1.0605 1.0604 1.063(2) 1.0550(5) CC 1.2030 1.2032 1.209(2) 1.2033(5) CCl 1.6353 1.6355 1.631(2) 1.6368(5)
	[1] N.Heineking, M.Andolfatto, U.Keussen, A.Mues, and H.Dreizler, Z.Naturforsch. 44a,735(1989).
	[2] L.M.Tack and S.G.Kukolich, J.Mol.Spectrosc. 94,95(1982).
	[3] V.W.Weiss and W.H.Flygare, J.Chem.Phys. 45,8(1966).
	[4] M.Horn, P.Botschwina, and J.Flügge, J.Chem.Soc. Faraday Trans. 89,3669(1993).
	[5] M.LeGuennec, G.Wlodarczak, J.Demaison, H.Bürger, and O.Polanz, J.Mol.Spectrosc. 158,357(1993).
	[6] M.Nakata and K.Kuchitsu, J.Mol.Struct. 352/353,219(1995).
	[7] H.Jones, M.Takami, and J.Sheridan, Z.Naturforsch. 33a,156(1978).
	HCCH		HCCF		HCCBr		HCCCH3
	FCCCl		HCCCN		HCCNC		HCCCF3
	Table of Contents
	Molecules/Deuterium
	Molecules/Chlorine
	Summary/Acetylenes  Deuterium nqcc's in DCC-X.
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						Last Modified 22 Oct 2009