BrNO2
		Nitrogen and Bromine
	Nuclear Quadrupole Coupling Constants
		in Nitryl Bromide
	Calculations of N and Br nqcc's in nitryl bromide were made on the rm structure of Kwabia Tchana et al. [1].  These are compared with the experimental nqcc's of Francis et al. [2] in Tables 1 and 2 .  Structure parameters are given in Table 3.
	In Tables 1 and 2, RMS is the root mean square difference between calculated and experimental nqcc's.  RSD is the residual standard deviation of the calibration of the model for calculation of the nqcc's.
	Table 1.  N and Br nqcc's in 79BrNO2 (MHz).  Calculation was made on the rm structure [1].     Calc. Expt. [2]   14N Xaa - 0.032 0.0463(9) Xbb - Xcc - 0.979 - 0.245(24) Xbb - 0.473 - 0.1456 * Xcc 0.505 0.0993 *   RMS 0.304 (313. %) RSD 0.030 (1.3 %)     79Br Xaa 741.97 728.7180(6) Xbb - Xcc - 82.80 - 69.158(24) Xbb - 412.38 - 398.9380 * Xcc - 329.59 - 329.7800 *   RMS 11.01 (2.27 %) RSD   1.58 (0.39 %)
	* Calculated here from the experimental Xaa and Xbb - Xcc, and zero trace condition.  This note applies also to the following Table 2.
	Table 2.  N and Br nqcc's in 81BrNO2 (MHz).  Calculation was made on the rm structure [1].     Calc. Expt. [2]   14N Xaa - 0.032 0.0458(10) Xbb - Xcc - 0.979 - 0.323(54) Xbb - 0.473 - 0.1844 * Xcc 0.505 0.1386 *   RMS 0.273 (281. %) RSD 0.030 (1.3 %)     81Br Xaa 619.89 608.7730(6) Xbb - Xcc - 69.17 - 57.757(22) Xbb - 344.53 - 333.2650 * Xcc - 275.36 - 275.5080 *   RMS 9.14 (2.25 %) RSD 1.38 (0.40 %)
	Table 3.  Nitryl Bromide.  Molecular structure parameters (Å and degrees). rm [1] BrN 2.0118(16) NO 1.1956(12) ONO 131.02(12)
	[1] F. Kwabia Tchana, J.Orphal, I.Kleiner, H.D.Rudolph, H.Willner, P.Garcia, O.Bouba, J.Demaison, and B.Redlich, Mol.Phys. 102,1509(2004).
	[2] S.G.Francis, N.R.Walker, A.C.Legon, Chem.Phys.Lett. 452,1(2008).
	BrNO		ClNO2		CH2=CH(NO2)
	Table of Contents
	Molecules/Nitrogen
	Molecules/Bromine
						BrNO2.html
						Last Modified 21 Aug 2009