CH2CH2NCl
	Nitrogen and Chlorine
	Nuclear Quadrupole Coupling Constants
		in 1-Chloroaziridine
			(1-Chloroethyleneimine)
	Calculation of nitrogen and chlorine nqcc tensors was made here on the substitution molecular structure (rs) of Bak and Skaarup [1].  These nqcc tensors are shown in Tables 1 - 3.  Structure parameters are given in Table 4,  atomic coordinates in Table 5.
	In Tables 1 - 3, RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen efg's/nqcc's, and of the B1LYP/TZV(3df,2p) model for calculation of the chlorine efg's/nqcc's.
	Subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1. Nitrogen nqcc's in the 35Cl species of 1-Chloroaziridine (MHz).  Calculation was made on the rs molecular structure [1].     Calc. Expt. [2]     14N Xaa 5.015 Xbb - 1.581 Xcc - 3.434 Xac - 1.071   RSD 0.030 (1.3 %)   Xxx - 3.568 Xyy - 1.581 Xzz 5.149 ETA - 0.386 Øz,a   7.11 Øa,NCl 24.49 Øz,NCl 17.38
	Table 2.  35Cl nqcc's in 1-Chloroaziridine (MHz).  Calculation was made on the rs molecular structure [1].     Calc. Expt. [2]     35Cl Xaa - 71.45 Xbb 47.93 Xcc 23.52 Xac 53.88   RSD 0.49 (1.1 %)   Xxx 47.85 Xyy 47.93 Xzz - 95.78 ETA - 0.0007 Øz,a 24.30 Øa,NCl 24.49 Øz,NCl   0.19
	Table 3.  14N  and 37Cl nqcc's in 1-Chloroaziridine (MHz).  Calculation was made on the rs molecular structure [1].     Calc. Expt. [2]     14N Xaa 5.020 Xbb - 1.581 Xcc - 3.439 Xac - 1.054   RSD 0.030 (1.3 %)   37Cl Xaa - 56.48 Xbb 37.77 Xcc 18.70 Xac 42.32 RSD 0.44 (1.1 %)
	Table 4.  1-Chloroaziridine.  Molecular structure parameters, rs (Å and degrees). Hc and Ht are cis and trans with respect to the chlorine atom (i.e. same or opposite side of CCN ring).   NCl 1.7384 NC 1.4887 CC 1.4839 CHc 1.0929 CHt 1.0792 CNC   59.78 CNCl 111.70 NCHc 115.18 CCHc 117.26 NCHt 113.66 CCHt 120.38 HcCHt 117.11
	Table 5.  1-Chloroaziridine.  Atomic coordinates rs, 35Cl species. (More figures are shown than are significant.)   a (Å)   b (Å)   c (Å) N 0.351688 0.0 - 0.638800 Cl - 1.230308 0.0 0.081840 C 1.336530 ± 0.741952 0.195358 H 0.919203 ± 1.242532 1.072678 H 2.067939 ± 1.287682 - 0.380741
	[1] B.Bak and S.Skaarup, J.Mol.Struct. 12,259(1972).
	[2] Krusic, Paul J. and Gwinn, W. D., OSU International Symposium on Molecular Spectroscopy, 1966.  NOTE:  This abstract does not give the nqcc's, and I have been unable to find a jounal publication of this work ... Dear reader, can you help?
	Aziridine		NCl3		CF2NCl		NH2Cl
	Table of Contents
	Molecules/Nitrogen
	Molecules/Chlorine
						1Claziridine.html
						Last Modified 18 May 2014