ClNO
	Chlorine and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Nitrosyl Chloride
	In Tables 1 - 6, 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 c-axis, these are perpendicular to the plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of average experimental nqcc).  RSD is the residual standard deviation of calibration of the model for calculation of the nqcc's, whcih may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1. Nitrogen nqcc's in 35Cl14N16O (MHz).  Calculation was made on the equilibrium structure of Cazzoli et al. [1].     Calc. Expt. [2]     14N Xaa 1.001 0.98115(111) Xbb - Xcc - 8.593 - 8.56752(78) Xbb - 4.797 - 4.77434 Xcc 3.796 3.79319(95) |Xab| 1.938 1.85(65)   RMS 0.017 (0.55 %) RSD 0.030 (1.3 %)     Xxx 1.589 1.52(39) Xyy 3.796 3.79319(95) Xzz - 5.385 - 5.32(39) ETA 0.410 Øz,a 106.88 106.4(65) Øa,bi   73.97 Øz,bi *   32.91
	* The z-principal axis mades and angle of 32.91o with the external bisector ( bi ) of the ClNO angle, and tilts toward Cl.
	Table 2. Chlorine nqcc's in 35Cl14N16O (MHz).  Calculation was made on the equilibrium structure of Cazzoli et al. [1].     Calc. Expt. [2]     35Cl Xaa - 49.09 - 49.05967(78) Xbb - Xcc 12.39   9.38484(90) Xbb 30.74 29.22225 Xcc 18.35 19.83742(84) |Xab| 28.68 29.00(23)   RMS 1.22 (3.7 %) RSD 0.49 (1.1 %)   Xxx 39.98 38.79(14) Xyy 18.35 19.83742(84) Xzz - 58.33 - 58.63(14) ETA - 0.371 Øz,a - 17.85 - 18.26(38) Øa,NCl - 17.31 Øz,NCl   0.54
	Table 3. 14N and 37Cl nqcc's in 37Cl14N16O (MHz).  Calculation was made on the equilibrium structure of Cazzoli et al. [1].     Calc. Expt. [2]     14N Xaa 1.006 0.98629(91) Xbb - Xcc - 8.598 - 8.57268(85) Xbb - 4.802 - 4.77948 Xcc 3.796 3.79320(88) |Xab| 1.930 1.710(12)   RMS 0.018 (0.56 %) RSD 0.030 (1.3 %)     37Cl Xaa - 38.76 - 38.73042(104) Xbb - Xcc   9.83   7.46419(94) Xbb 24.29 23.09730 Xcc 14.46 15.63311(99) |Xab| 22.51 22.6341(36)   RMS 0.96 (3.7 %) RSD 0.44 (1.1 %)
	Table 4. 35Cl and 37Cl nqcc's in Cl15N16O (MHz).  Calculation was made on the equilibrium structure of Cazzoli et al. [1].     Calc. Expt. [2]     35Cl Xaa - 49.39 - 49.3627(33) Xbb - Xcc 12.68   9.6947(28) Xbb 31.04 29.5287 Xcc 18.35 19.8340(26) |Xab| 28.26 28.51(19)   RMS 1.22 (3.7 %) RSD 0.49 (1.1 %)     37Cl Xaa - 38.99 - 38.9718(20) Xbb - Xcc 10.06   7.7105(29) Xbb 24.53 23.3412 Xcc 14.46 15.6307(25) |Xab| 22.18 24.0(22)   RMS 0.96 (3.7 %) RSD 0.44 (1.1 %)
	Table 5. 14N and 35Cl nqcc's in 35Cl14N18O (MHz).  Calculation was made on the equilibrium structure of Cazzoli et al. [1].     Calc. Expt. [2]     14N Xaa 0.955 0.9399(17) Xbb - Xcc - 8.546 - 8.5232(50) Xbb - 4.751 - 4.7316 Xcc 3.796 3.7916 |Xab| 2.005   RMS 0.014 (0.45 %) RSD 0.030 (1.3 %)     35Cl Xaa - 48.41 - 48.3588(15) Xbb - Xcc 11.70   8.6909(38) Xbb 30.06 28.5248 Xcc 18.35 19.8340 |Xab| 29.61   RMS 1.23 (3.8 %) RSD 0.49 (1.1 %)
	Table 6. 14N and 37Cl nqcc's in 37Cl14N18O (MHz).  Calculation was made on the equilibrium structure of Cazzoli et al. [1].     Calc. Expt. [1]     14N Xaa 0.961 1.0 Xbb - 4.757 - 4.8 Xcc 3.796 3.8 |Xab| 1.997     RMS 0.0 RSD 0.030 (1.3 %)   37Cl Xaa - 38.22 - 38.69 Xbb 23.76 22.68 Xcc 14.46 16.01 |Xab| 23.24   RMS 1.12 (4.3 %) RSD 0.44 (1.1 %)
	Table 7.  ClNO.  Structure parameters, re [1] (Å and degrees). ClN 1.97453 NO 1.13357 ClNO 113.320
	[1] G.Cazzoli, C.Delgi Esposti, P.Palmieri, and S.Simone, J.Mol. Spectrosc. 97,165(1983).
	[2] B.Gatehouse, H.S.P.Müller, N.Heineking, and M.C.L.Gerry, J.Chem.Soc. Faraday Trans. 91,3347(1995); B.Gatehouse, Doctoral Dissertation, University of British Columbia, Canada, May 1997.
	M.A.Roehrig and S.G.Kukolich, Mol.Phys. 76,221(1992).  In 35Cl14NO, Xaa(Cl) = -49.05(4) and Xbb(Cl) = 30.0(40) MHz; Xaa(N) = 0.98(6) and Xbb(N) = 4.78(22) MHz.
	"The Case of the Weak N-X Bond: Ab Initio, Semi-Experimental, and Experimental Equilibrium Structures of XNO (X = H, F, Cl, OH) and FNO2"  J.Demaison, A.G.Császár, and A.Dehayem-Kamadjeu, J.Phys.Chem A, 110,13609(2006).
	D.J.Millen and J.Pannell, J.Chem.Soc. (RCS) 1322-1328(1961)
	K.Endo, S.Shimada, S.Morita, and Y.Kamura, J.Chem.Soc. Jpn. 1979,1(1979).
	ClNCO		HNO		FNO		BrNO
	Table of Contents
	Molecules/Chlorine
	Molecules/Nitrogen
						ClNO.html
						Last Modified 4 Jan 2008