C8H13NO2
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Scopine
	Nitrogen nqcc's and an MP2/6-311++G(d,p) optimized molecular structure were determined by Écija, et al. [1].  Calculation was made here of the nqcc tensor on this ropt structure.  These calculated nqcc's are compared with the experimental values in Table 1.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.
	RMS is the root mean square difference between calculated and experimental nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of nitrogen efg's/nqcc's.
	Table 1.  Nitrogen nqcc's in Scopine (MHz).  Calculation was made on MP2/6-311++G(d,p) ropt molecular structure.     Calc Expt [1]     14N Xaa 1.522 1.5078(86) Xbb - 4.283 - 4.236(12) Xcc 2.761 2.728(12) Xab - 3.083 Xac - 0.027 Xbc - 0.014   RMS 0.034 (1.2 %)   RSD 0.030 (1.3 %)   Xxx 2.757 Xyy 2.858 Xzz - 5.615 ETA 0.0179
	[1] P.Écija, M.Vallejo-López, I.Uriarte, F.J.Basterretxea, A.Lesarri, J.A.Fernández, and E.J.Cocinero, Chem Phys Chem, 17,3030(2016).
	P.Écija, E.J.Cocinero, F.J.Basterretxea, J.A.Fernández, F.Castaño, and A.Lesarri, Abstract MH03, 68th International Symposium on Molecular Spectroscopy, June 17-21, 2013.
	Scopoline		Tropane		Tropinone
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 17 Sept 2017