CH3CN
		Deuterium and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Methyl Cyanide
	Deuterium nqcc's in fully deuterated methyl cyanide were determined by Murray and Kukolich [1].  A number of measurements of the nitrogen nqcc in the normal species have been reported [1-5].  LeGuennec et al. [6] determined an equilibrium structure.
	Calculation of the deuterium and nitrogen nqcc's was made here on the equilibrium structure.  These 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.
	Coordinate Systems
	The subscripts u,v,w in Table 1 refer to the coordinate axes defined in Table 4.  The u-axis is along the threefold symmetry axis.  The nqcc's given below with these subscripts are those for the H atom in the uv-plane.
	The subscripts x,y,z refer to the principal axes of the nqcc tensor.  The y-axis is chosen coincident with the w-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1.  Deuterium nqcc's in CD3CN (kHz).   Calc. Expt. [1]   2H Xuu - 56.2 - 55.1(4) Xvv 153.6   Xww - 97.4 Xuv - 90.6   Xxx - 89.8 Xyy - 97.4 Xzz 187.2 ETA 0.040 Øz,u 69.60 Øu,CD 69.90 Øz,CD   0.30
	Table 2.  Nitrogen nqcc's in CH3CN (MHz).   Calc. Expt.     14N Xzz - 4.208 - 4.22410(98) [2]   - 4.2292(6) [1] - 4.22534(73) [3] - 4.54667 [4] - 4.214(16) [5]
	The difference between calculated and experimental [1-3] 14N nqcc's is 16-21 kHz (0.4 - 0.5 %).
	Table 3. Structure parameters, re [6] (Å and degrees).   CH 1.087 CC 1.457 CN 1.156 HCC 110.1
	Table 4. Atomic coordinates, re (More figures are shown than are significant.)     u (Å)   v (Å)   w (Å)   H - 1.550012 1.020795 0.0 H - 1.550012 - 0.510398 ± 0.884035 C - 1.176454 0.0 0.0 C 0.280546 0.0 0.0 N 1.436546 0.0 0.0
	[1] A.M.Murray and S.G.Kukolich, J.Chem. Phys. 78,3557(1983).
	[2] M.Simeckova, S.Urban, U.Fuchs, F.Lewen, G.Winnewisser, I.Morino, and K.M.T.Yamada, J.Mol.Spectrosc. 226,123(2004).
	[3] D.Boucher, J.Burie, J.Demaison, A.Dubrille, J.Legrand, and B.Segard, J.Mol.Spectrosc. 64,290(1977).
	[4] I.An, W.M.Rhee, and J.A.Roberts, J.Chem.Phys. 86,4725 (1987).
	[5] M.K.Kemp, J.M.Pochan, and W.H.Flygare, J.Phys.Chem. 71,765 (1967).
	[6] M.LeGuennec, G.Wlodarczak, J.Burie, and J.Demaison, J.Mol. Spectrosc. 154,305(1992).
	CH2(CN)2		CF3CN		SiH3CN		GeH3CN
	CH2Cl2		CHCl3		CH3Br		CH2Br2
	CH3F		CH2F2		CHF3		CH3D
	CH2FCN		CHF2CN		CHCl3
	Table of Contents
	Molecules/Nitrogen
	Molecules/Deuterium
	Summary/Methyls  Deuterium nqcc's in the substituted methanes.
						CH3CN.html
						Last Modified 24 April 2004