C9H17N
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Quinolizidine
	Calculation of the 14N nuclear quadrupole coupling constant tensor in Quinolizidine was made here on an ropt molecular structure given by B3P86/6-31G(3d,3p) optimization (assuming Cs symmetry).
	This calculated nqcc tensor is given in Table 1; structure parameters in Table 2; rotational constants and electric dipole moments in Table 3.
	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.  Ø (degrees) is the angle between its subscripted parameters.   RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.
	Table 1.  Nitrogen nqcc's in Quinolizidine (MHz).  Calculation was made on B3P86/6-31G(3d,3p) ropt structure.     Calc Expt     14N Xaa 2.583 Xbb 2.539 Xcc - 5.122 |Xbc| 0.356   RSD 0.030 (1.3 %)   Xxx 2.555 Xyy 2.583 Xzz - 5.139 ETA 0.00552 Øz,c     2.65 Øc,NC(6) * 110.39 Øz,NC(6) * 107.73
	* See below for atomic numbering.
	Table 2.  Quinolizidine.  B3P86/6-31G(3d,3p) optimized structure parameters (Å and degrees).  N  C,1,B1  C,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  C,4,B4,3,A3,2,D2,0  C,1,B5,2,A4,3,D3,0  C,6,B6,1,A5,2,D4,0  C,7,B7,6,A6,1,D5,0  C,8,B8,7,A7,6,D6,0  C,1,B9,2,A8,3,D7,0  H,2,B10,1,A9,10,D8,0  H,2,B11,1,A10,10,D9,0  H,3,B12,2,A11,1,D10,0  H,3,B13,2,A12,1,D11,0  H,4,B14,3,A13,2,D12,0  H,4,B15,3,A14,2,D13,0  H,5,B16,4,A15,3,D14,0  H,5,B17,4,A16,3,D15,0  H,6,B18,1,A17,2,D16,0  H,7,B19,6,A18,1,D17,0  H,7,B20,6,A19,1,D18,0  H,8,B21,7,A20,6,D19,0  H,8,B22,7,A21,6,D20,0  H,9,B23,8,A22,7,D21,0  H,9,B24,8,A23,7,D22,0  H,10,B25,1,A24,2,D23,0  H,10,B26,1,A25,2,D24,0  B1=1.4555711  B2=1.51951799  B3=1.52288738  B4=1.52252886  B5=1.46464127  B6=1.52629419  B7=1.52252886  B8=1.52288738  B9=1.4555711  B10=1.10999415  B11=1.09505771  B12=1.09466341  B13=1.09594944  B14=1.09783476  B15=1.09449235  B16=1.09514961  B17=1.09704304  B18=1.1127384  B19=1.09514961  B20=1.09704304  B21=1.09783476  B22=1.09449235  B23=1.09466341  B24=1.09594944  B25=1.09505771  B26=1.10999415  A1=111.98561979  A2=110.17803666  A3=109.60402347  A4=111.92589898  A5=110.39755386  A6=112.34357457  A7=109.60402347  A8=109.94718674  A9=110.88932254  A10=107.83523382  A11=109.47924786  A12=108.96965792  A13=109.38174075  A14=110.98224742  A15=110.84154064  A16=109.49627952  A17=109.29217875  A18=108.75275795  A19=108.19159804  A20=109.59077886  A21=110.60948508  A22=111.07518301  A23=109.77911721  A24=107.83523382  A25=110.88932254  D1=-57.16078501  D2=53.61284589  D3=59.06875749  D4=-179.24620562  D5=-54.78448036  D6=53.53382615  D7=-175.88073544  D8=61.96413805  D9=-54.37173797  D10=-179.5963945  D11=63.33974622  D12=-66.56012843  D13=176.0778093  D14=-175.43048282  D15=66.70380116  D16=61.97445753  D17=-177.86204406  D18=66.20565714  D19=-66.51159402  D20=176.2203609  D21=-175.10345236  D22=66.39971263  D23=54.37173797  D24=-61.96413805
	Table 3.  Quinolizidine.  Rotational Constants (MHz) and Electric Dipole Moments (D). Calc. Expt A 2543.3 B 1057.6 C   800.6 |µa| 0 (symmetry) |µb| 0.05 |µc| 0.44
	Lupinine
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	Molecules/Nitrogen
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						Last Modified 4 Dec 2013