CH2Cl-CH2NC
		Chlorine and Nitrogen
	Nuclear Quadrupole Coupling Constants
	in antiperiplanar 2-Chloroethylisocyanide
	Calculation of the chlorine and nitrogen nqcc's in antiperiplanar 2-chloroethylisocyanide was made on structures r(1) =  MP2/6-311+G(3df,3pd) optimization with empirical correction for the C-C and CCl bond lengths, and r(2) =  MP2/aug-cc-pVTZ(G03) optimization with empirical correction for the C-C and CCl bond lengths.  These calculated nqcc's are given in Tables 1 - 4.  Structure parameters are given in Table 5, rotational constants in Table 6.
	In Tables 1 - 4, 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 subscript parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,2p) and B3PW91/6-311+G(df,pd) models for calculation resspectively of the chlorine and nitrogen nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's (notwithstanding uncertainities in the optimized molecular structures).
	Table 1.  35Cl nqcc's in antiperiplanar 2-chloroethylisocyanide (MHz).  Calculation was made on the r(1) and r(2) structures.     Calc / r(1) Calc / r(2) Expt.     Xaa - 60.92 - 60.61 Xbb 23.14 22.88 Xcc 37.78 37.74 |Xab| 35.05 35.34   RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 35.84 35.82 Xyy 37.78 37.74 Xzz - 73.62 - 73.56 ETA 0.0263 0.0260 Øz,a 19.91 20.12 Øa,CCl 19.46 19.63 Øz,CCl   0.45   0.50
	Table 2.  37Cl nqcc's in antiperiplanar 2-chloroethylisocyanide (MHz).  Calculation was made on the r(1) and r(2) structures.     Calc / r(1) Calc / r(2) Expt.     Xaa - 48.03 - 47.79 Xbb 18.26 18.04 Xcc 29.77 29.74 |Xab| 27.60 27.83   RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 3.  14N nqcc's in the 35Cl species of antiperiplanar 2-chloroethylisocyanide (MHz).  Calculation was made on the r(1) and r(2) structures.     Calc / r(1) Calc / r(2) Expt.     Xaa 0.477 0.486 Xbb - 0.212 - 0.218 Xcc - 0.265 - 0.268 |Xab| 0.211 0.210   RSD 0.030 (1.3 %) 0.030 (1.3 %)
	Table 4.  14N nqcc's in the 37Cl species of antiperiplanar 2-chloroethylisocyanide (MHz).  Calculation was made on the r(1) and r(2) structures.     Calc / r(1) Calc / r(2) Expt.     Xaa 0.477 0.486 Xbb - 0.212 - 0.218 Xcc - 0.265 - 0.268 |Xab| 0.211 0.210   RSD 0.030 (1.3 %) 0.030 (1.3 %)
	Table 5.   Antiperiplanar 2-chloroethylisocyanide.  Heavy atom structure parameters, r(1) and r(2) (Å and degrees).   Complete structures are given here in Z-matrix format.     r(1)   r(2) ClC(1) 1.7739 1.7749 C(1)C(2) 1.5184 1.5178 C(2)N 1.4208 1.4226 NC(4) 1.1796 1.1810 ClC(1)C(2) 109.15 108.82 C(1)C(2)N 109.21 109.23 C(2)NC(4) 177.41 177.25
	Table 6.   Antiperiplanar 2-chloroethylisocyanide, 35Cl species.  Calculated and experimental rotational constants (MHz).      r(1)    r(2)   Expt [1] A 26835.7 26772.6 26625.8(83) B   1603.8   1604.4   1595.0005(45) C   1542.6   1543.0   1533.9330(45)
	[1] H.Møllendal, S.Samdal, and J.-C..Guillemin, J.Phys.Chem. A 115,13474(2011).
	sc CH2Cl-CH2NC		CH3-CH2Cl		CH3-CH2NC
	Table of Contents
	Molecules/Chlorine
	Molecules/Nitrogen
						tCH2ClCH2NC.html
						Last Modified 30 Nov 2011