BrNO
		Nitrogen and Bromine
	Nuclear Quadrupole Coupling Constants
		in Nitrosyl Bromide
	Table 1.  Nitrogen nqcc's in 79BrNO (MHz).  Calculation was made on the equilibrium structure [1].     Calc. Expt. [2]   14N Xaa 0.723 Xbb - Xcc - 8.574 - 8.5038(80) Xbb - 4.648 Xcc 3.926 |Xab| 1.646
	The difference between calculated and experimental (Xbb - Xcc) is 70 kHz (0.83 %).  On the substitution structure (Table 2), the difference is 23 kHz (0.27 %).
	Table 2.  Nitrogen nqcc's in 79BrNO (MHz).  Calculation was made on the substitution structure [3].     Calc. Expt. [2]   14N Xaa 0.718 Xbb - Xcc - 8.480 - 8.5038(80) Xbb - 4.599 Xcc 3.881 |Xab| 1.566
	In Tables 3 - 6, RMS is the root mean square difference between calculated and experimental diagonal nqcc's.  RSD is the residual standard deviation of the calibration of the computional model for calculation of the nqcc's.
	Table 3.  Nitrogen nqcc's in 81BrNO (MHz).  Calculation was made on the equilibrium structure [1].     Calc. Expt. [4]   14N Xaa 0.723 1.21(43) Xbb - Xcc - 8.575 - 8.5240(95) Xbb - 4.649 - 4.87 Xcc 3.926 3.66 |Xab| 1.644 1.25(12)   RMS 0.34 (10.6 %) RSD 0.030 (1.3 %)
	Table 4.  Nitrogen nqcc's in 81BrNO (MHz).  Calculation was made on the substitution structure [3].     Calc. Expt. [4]   14N Xaa 0.719 1.21(43) Xbb - Xcc - 8.481 - 8.5240(90) Xbb - 4.600 - 4.86 Xcc 3.881 3.66 |Xab| 1.565 1.25(12)   RMS 0.34 (10.6 %) RSD 0.030 (1.3 %)
	In Tables 3 and 4, the RMS differences, although large, are less than the uncertainty in the experimental nqcc's.  For Xbb - Xcc, which is accurately measured, agreement between calculated and experimental values is good.
	Table 5.  Bromine nqcc's in BrNO (MHz).  Calculation was made on the equilibrium structure [1].     Calc. Expt. [2]   79Br Xaa 380.44 387.303(50) Xbb - 241.80 - 237.048 Xcc - 138.64 - 150.255 |Xab| 187.28 192.75(45)   RMS 8.25 (3.20 %) RSD 1.58 (0.39 %)   81Br Xaa 317.92 323.636(48) Xbb - 202.09 - 198.092 Xcc - 115.83 - 125.544 |Xab| 156.34 161.498(59)   RMS 6.90 (3.20 %) RSD 1.38 (0.40 %)
	Table 6.  Bromine nqcc's in BrNO (MHz).  Calculation was made on the substitution structure [3].     Calc. Expt. [2]   79Br Xaa 391.61 387.303(50) Xbb - 249.81 - 237.048 Xcc - 141.80 - 150.255 |Xab| 188.20 192.75(45)   RMS 9.18 (3.56 %) RSD 1.58 (0.39 %)   81Br Xaa 327.26 323.636(48) Xbb - 208.79 - 198.092 Xcc - 118.47 - 125.544 |Xab| 157.10 161.498(59)   RMS 7.70 (3.57 %) RSD 1.38 (0.40 %)
	Table 7. Molecular structure parameters (Å and degrees). re [1] rs [3] BrN 2.144 2.140 NO 1.133 1.146 BrNO 114.1 114.5
	[1] C.Delgi Esposti, F.Tamassia, G.Cazzoli, and Z.Kisiel, J.Mol.Spectrosc. 170,582(1995).
	[2] C.Delgi Esposti, F.Tamassia, and G.Cazzoli, J.Mol.Spectrosc. 163,313(1994).
	[3] D.J.Millen and D.Mitra, Trans. Faraday Soc. 66,2414 (1970).
	[4] L.Bizzocchi, C.Delgi Esposti, and F.Tamassia, Chem.Phys.Lett. 293,441(1998).
	HNO		FNO		ClNO		CH3NO
	Table of Contents
	Molecules/Nitrogen
	Molecules/Bromine
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						Last Modified 2 Jan 2008