ClCH2CN
	Chlorine and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Chloroacetonitrile
	Calculation of the nitrogen and chlorine nqcc's in chloroacetonitrile was made on the effective molecular structures derived (with assumptions) by Graybeal [1] and Wada et al. [2].  These are compared with the experimental nqcc's of Merke and Dreizler [3] in Tables 1 and 2.  Structure parameters are compared in Table 3.
	RMS is the root mean square difference between calculated and experimental nqcc's (percentage of average experimental nqcc).  RSD is the residual stand deviation of calibration of the model for calculation of the nqcc's.
	Table 1.  35Cl nqcc's in Chloroacetonitrile (MHz).  Calculation was made on the structures of [1] Graybeal, and [2] Wada, et al.     Calc. [1] Calc. [2] Expt. [3]     Xaa - 34.70 - 35.45 - 34.873(20) Xbb - 6.34 - 6.17 - 6.145(15) Xcc 41.33 41.62 41.018(35) |Xab| 59.04 59.76   RMS 0.35 (1.3 %) 0.48 (1.8 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)
	Table 2.  14N nqcc's in Chloroacetonitrile (MHz).  Calculation was made on the structures of [1] Graybeal, and [2] Wada, et al.     Calc. [1] Calc. [2] Expt. [3]     Xaa - 2.743 - 2.723 - 2.721(22) Xbb 0.818 0.842 0.760(15) Xcc 1.925 1.881 1.961(37) |Xab| 2.868 2.887   RMS 0.041 (2.3 %) 0.066 (3.6 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)
	Table 3. Structure parameters (Å and degrees).    * Assumed value.   ro [1] ro [2] CCl 1.767 1.7815 CH 1.070 * 1.0881 H···H 1.728 1.7812 CC 1.472 1.458 * CN 1.158 * 1.158 * CCCl 111 24' 111 29' CCH 109 30' * 107 27' CCN 180 * 180 *
	[1] J.D.Graybeal, J.Chem.Phys. 32,1258(1960).
	[2] K.Wada, Y.Kikuchi, Ch.Matsumura, E.Hirota, and Y.Morino, Bull.Chem.Soc.Japan 34,337(1961).
	[3] I.Merke and H.Dreizler, Z.Naturforsch. 42a,495(1987).
	CH3Cl		CH3CN		BrCH2CN		CH2FCl
	CH2FCN		CHF2CN		CHF2Cl
	Table of Contents
	Molecules/Chlorine
	Molecules/Nitrogen
						ClCH2CN.html
						Last Modified 5 Feb 2005