NH2Cl						PDF
	Nitrogen and Chlorine
	Nuclear Quadrupole Coupling Constants
		in Monochloroamine
	Calculation of nitrogen and chlorine nqcc's in monochloroamine was made on a ropt structure given by MP2/aug-cc-pVTZ optimization.  These are compared with the experimental nqcc's [1,2] in Tables 1-12.  Structure parameters are compared with the substitution structure parameters of Cazzoli et al. [2] in Table 13.
	Return to calculation made on the substitution molecular structure.
	In Tables 1 and 7, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia b--axis, these are perpendicular to the Cs plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	In Tables, 1 - 12, RMS is the root mean square difference between calculated and experimental nqcc's (percentage of average experimental nqcc).  RSD is the residual standard deviation of calibration of the model for calculation of the nqcc's.
	Table 1.  14N nqcc's in NH235Cl (MHz).  Calculation was made on the ropt structure.     Calc. Expt. [1]     14N Xaa 5.220 5.10(5) Xbb 0.270 0.2(1) Xcc - 5.490 - 5.3 |Xac| 1.328   RMS 0.14 (4.0 %) RSD 0.030 (1.3 %)   Xxx 5.382 Xyy 0.270 Xzz - 5.653 ETA - 0.904 Øz,a 83.04 Øa,NCl   2.72 Øz,NCl 80.32
	Table 2.  14N nqcc's in NH237Cl (MHz).  Calculation was made on the ropt structure.  The Cl atom lies very near the c-axis,  There is, upon Cl substitution, little rotation of principal a,b,c axes and no significant difference in the nqcc's.     Calc. Expt. [1]     14N Xaa 5.220 5.10(5) Xbb 0.270 0.2(1) Xcc - 5.490 - 5.3 |Xac| 1.329   RMS 0.14 (4.0 %) RSD 0.030 (1.3 %)
	Table 3.  14N nqcc's in ND235Cl (MHz).  Calculation was made on the ropt structure,     Calc. Expt. [2] Expt. [1]     Xaa 5.300 5.42(25) 5.10(7) Xbb 0.270 - 0.37(28) 0.2(1) Xcc - 5.570 - 5.05(28) - 5.3 |Xac| 0.950   RMS 0.48 (14 %) 0.20 (5.6 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)
	Table 4.  14N nqcc's in ND237Cl (MHz).  Calculation was made on the ropt structure.  The Cl atom lies very near the c-axis,  There is, upon Cl substitution, little rotation of principal a,b,c axes and no significant difference in the nqcc's.     Calc. Expt. [2]     14N Xaa 5.299 5.41(31) Xbb 0.270 - 0.66(30) Xcc - 5.570 - 4.74(30) |Xac| 0.953   RMS 0.72 (20 %) RSD 0.030 (1.3 %)
	Table 5.  14N nqcc's in NHD35Cl (MHz).  Calculation was made on the ropt structure.     Calc. Expt. [2] * Expt. [1]     Xaa 5.261 5.08(18) 5.2(2) Xbb - 0.154 - 0.30(28) - 0.1(1) Xcc - 5.106 - 4.78(28) - 5.1 |Xab| 0.138 ** |Xac| 1.126 |Xbc| 1.523   RMS 0.23 (6.7 %) 0.05 (1.4 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)
	* Average over 0+ <-- 0- and 0- <-- 0+ states.
	** The algebraic sign of the product XabXacXbc is negative.
	Table 6.  14N nqcc's in NHD37Cl (MHz).  Calculation was made on the ropt structure.  The Cl atom lies very near the c-axis,  There is, upon Cl substitution, little rotation of principal a,b,c axes and no significant difference in the nqcc's.     Calc. Expt. [2] *     14N Xaa 5.261 4.87(18) Xbb - 0.154 - 0.25(19) Xcc - 5.106 - 4.62(19) |Xab| 0.139  ** |Xac| 1.128 |Xbc| 1.523   RMS 0.36 (11 %) RSD 0.030 (1.3 %)
	* Average over 0+ <-- 0- and 0- <-- 0+ states.
	** The algebraic sign of the product XabXacXbc is negative.
	Table 7.  35Cl nqcc's in NH2Cl (MHz).  Calculation was made on the ropt structure.     Calc. Expt. [1]     35Cl Xaa - 99.78 - 99.61(4) Xbb 48.08 47.7(1) Xcc 51.70 51.9 |Xac|   4.08   RMS 0.27 (0.40 %) RSD 0.49 (1.1 %)   Xxx 51.81 Xyy 48.08 Xzz - 99.90 ETA - 0.037 Øz,a 1.54 Øa,NCl 2.72 Øz,NCl 1.18
	Table 8.  37Cl nqcc's in NH2Cl (MHz).  Calculation was made on the ropt structure.     Calc. Expt. [1]     37Cl Xaa - 78.64 - 78.50(3) Xbb 37.90 37.6(1) Xcc 40.75 40.9 |Xac|   3.20   RMS 0.21 (0.40 %) RSD 0.44 (1.1 %)
	Table 9.  35Cl nqcc's in ND2Cl (MHz).  Calculation was made on the ropt structure.     Calc. Expt. [2] Expt. [1]     Xaa - 99.31 - 99.49(15) - 99.07(8) Xbb 48.08 48.36(20) 48.0(3) Xcc 51.23 51.12(20) 51.07 |Xac|   9.36   RMS 0.20 (0.30 %) 0.18 (0.27 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)
	Table 10.  37Cl nqcc's in ND2Cl (MHz).  Calculation was made on the ropt structure.     Calc. Expt. [2]     37Cl Xaa - 78.28 - 78.56(15) Xbb 37.90 37.47(20) Xcc 40.38 41.09(20) |Xac|   7.35   RMS 0.50 (0.96 %) RSD 0.44 (1.1 %)
	Table 11.  35Cl nqcc's in NHDCl (MHz).  Calculation was made on the ropt structure.     Calc. Expt. [2] * Expt. [1]     Xaa - 99.41 - 99.25(11) - 99.1(2) Xbb 48.05 47.65(20) 47.8(1) Xcc 51.36 51.60(20) 51.3 |Xab|   6.61 ** |Xac|   5.40 |Xbc|   0.72   RMS 0.29 (0.43 %) 0.23 (0.35 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)
	* Average over 0+ <-- 0- and 0- <-- 0+ states.
	** The algebraic sign of the product XabXacXbc is positive.
	Table 12.  37Cl nqcc's in NHDCl (MHz).  Calculation was made on the ropt structure.     Calc. Expt. [2] *     37Cl Xaa - 78.35 - 77.88(9) Xbb 37.87 36.78(15) Xcc 40.48 41.11(15) |Xab|   5.19 ** |Xac|   4.24 |Xbc|   0.56   RMS 0.78 (1.5 %) RSD 0.44 (1.1 %)
	* Average over 0+ <-- 0- and 0- <-- 0+ states.
	** The algebraic sign of the product XabXacXbc is positive.
	Table 13.  Structure parameters, ropt and rs [1] (Å and degrees).  The ropt structure is given here in Z-matrix format.   ropt rs [1] NCl 1.7456 1.7480(1) NH 1.0167 1.017(5) HNH 105.66 107.(2) ClNH 104.02 103.68(37)
	[1] G.Cazzoli, D.G.Lister, and P.G.Favero, J.Mol.Spectrosc. 42,286(1972).
	[2] E.Masuko, Y.Hamada, A.Mizoguchi, H.Fukushi, N.Kuze, and T.Sakaizuma, J.Mol.Spectrosc 253,77(20089.
	NH3		NH2F		NH2OH		NCl3
	ClNCO		CF2NCl		ClNO		CH3NHCl
	Table of Contents
	Molecules/Chlorine
	Molecules/Nitrogen
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						Last Modified 7 Nov 2008