HCC-CH3
		Deuterium
	Nuclear Quadrupole Coupling Constants
		in Methyl Acetylene
	Cogley, Tack, and Kukolich [1] measured the deuterium nqcc's in both DCCCH3 and HCCCD3.  An earlier measurement in DCCCH3 was made by Weiss and Flygare [2], and in HCCCD3 by Shoemaker and Flygare [3].  An equilibrium structure was determined by LeGuennec et al. [4] and a substitution structure by Costain [5].
	Calculation of the nqcc's was made on the re and rs structures. These calculated nqcc's are compared with the experimental values in Tables 1 and 2.  Structure parameters and atomic coordinates respectively are given in Tables 3 and 4.
	n Tables 1 and 2, the subscripts u,v,w refer to the coordinate axes defined in Table 4.  The u-axis is along the threefold symmetry axis.  The nqcc's given with these subscripts are those for the H atom in the uv-plane.
	Table 1. Deuterium nqcc's in HCC-CH3 (kHz).     Calculation made on the re structure.   Calc. Expt.   DCC-CH3 Xzz 218.2 228(2) [1] 208(10) [2]     HCC-CD3 Xuu - 55.3 - 55.0(5) [1] Xvv 151.5   Xww - 96.2 Xuv - 92.7   Xxx - 90.7 Xyy - 96.2 Xzz 186.9 ETA 0.029 Øz,u 69.06 Øu,CD 69.30 Øz,CD   0.24
	Table 2. Deuterium nqcc's in HCC-CH3 (kHz).     Calculation made on the rs structure.   Calc. Expt.   DCC-CH3 Xzz 224.7 228(2) [1] 208(10) [2]     HCC-CD3 Xuu - 51.1 - 55.0(5) [1] Xvv 138.3   Xww - 87.2 Xuv - 83.0   Xxx - 82.3 Xyy - 87.2 Xzz 169.5 ETA 0.029 Øz,u 69.39 Øu,CD 69.78 Øz,CD   0.39
	Table 3. Structure parameters (Å and degrees).   re [4] rs [5]   HC 1.061(1) 1.0562 HCC 1.204 1.2062 CCH3 1.458 1.4589 CH 1.089(1) 1.1054 CCH 110.7 110.23
	Table 4. Atomic coordinates (More figures are shown than are significant.)     u (Å)   v (Å)   w (Å)   Equilibrium H - 1.684624 1.018699 0.0 Structure H - 1.684624 - 0.509349 ± 0.882219 C - 1.299690 0.0 0.0 C 0.158310 0.0 0.0 C 1.362310 0.0 0.0 H 2.423310 0.0 0.0   Substitution H - 1.683342 1.037188 0.0 Structure H - 1.683342 - 0.518594 ± 0.898231 C - 1.301046 0.0 0.0 C 0.157854 0.0 0.0 C 1.364054 0.0 0.0 H 2.420254 0.0 0.0
	[1] C.D.Cogley, L.M.Tack, and S.G.Kukolich, J.Chem.Phys. 76,5669(1982).
	[2] V.W.Weiss and W.H.Flygare, J.Chem.Phys. 45,8(1966).
	[3] R.L.Shoemaker and W.H.Flygare, J.Am.Chem.Soc. 91,5417(1969).
	[4] M.LeGuennec, J.Demaison, G.Wlodarczak, and C.J.Marsden, J.Mol.Spectrosc. 160,471(1993).
	[5] C.C.Costain, J.Chem.Phys. 29,864(1958).
	HCCH		HCCF		CH3D		CD3CN
	HCC-CCH		HCCCl		CD3F		BD3CO
	HCCCN		HCCBr		CD3Cl		ND3
	HCCNC		HCCCF3		CD3Br
	Table of Contents
	Molecules/Deuterium
	Summary/Acetylenes  Deuterium nqcc's in substituted acetylenes.
	Summary/Methyls  Deuterium nqcc's in substituted methanes.
						HCCCH3.html
						Last Modified 29 May 2003