INNN
		Iodine
	Nuclear Quadrupole Coupling Constants
		in Iodine Azide
	127I nqcc's in INNN and IN15NN were determined by Munz et al. [1], which authors also determined an ro structure.
	Calculation was made here of the nqcc's on the ro structure.  These are compared with the experimental values in Tables 1 and 2.  Molecular structure parameters are given in Table 3.
	In Tables 1 and 2, RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/6-311G(df,p) model for calculation of the nqcc's.
	Subscripts a,b,c refer to the principal axes of the inertia tensor; 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 molecular plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1.  Iodine nqcc's in INNN (MHz).  Calc. = B1LYP/6-311G(df,p).  Calculation was made on the ro structure.     Calc. Expt. [1]     127I Xaa - 1924.8 - 1912.39(17) Xbb   534.4   537.11(27) Xcc 1390.4 1375.28(15) |Xab| 1698.5 1656.93(20)   RMS 11.4 (0.89 %) RSD 15.2 (1.23 %)   Xxx 1401.7 1372.80(9) Xyy 1390.4 1375.28(15) Xzz - 2792.0 - 2748.08(35) ETA - 0.0040 0.0009(2) Øz,a 27.05 26.765(2) Øa,IN 28.00 Øz,IN   0.96
	Table 2.  Iodine nqcc's in IN15NN (MHz).  Calc. = B1LYP/6-311G(df,p).  Calculation was made on the ro structure.     Calc. Expt. [1]     127I Xaa - 1927.5 - 1917.31(39) Xbb   537.2 Xcc 1390.4 |Xab| 1696.5
	Table 3.  INNN.  Molecular structure parameters, ro [1] (Å and degrees).  N(2)N(3) is assumed. IN(1) 2.097 N(1)N(2) 1.238 N(2)N(3) 1.134 (ass.) IN(1)N(2) 109.9 N(1)N(2)N(3) 172.3
	[1] H.-O.Munz, H.-K.Bodenseh, and M.Ferner, J.Mol.Struct. 695-696,189(2004).
	HNNN		ClNNN		CH3NNN
	Table of Contents
	Molecules/Iodine
						INNN.html
						Last Modified 9 Dec 2008