CH3-NC5H10
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in N-Methyl-Piperidine
	Calculation of the 14N nuclear quadrupole coupling constant tensor in axial and equatorial conformers of N-methy-piperidine was made here on ropt molecular structures given by B3P86/6-31G(3d,3p) optimization (assuming Cs symmetry).
	axial					equatorial
				Eeq < Eax by about
				15 kJol/mol
				at B3PW91/
				6-311+G(df,pd)
				level of theory
	Calculated nqcc tensors are given in Tables 1 and 2; structure parameters in Table 3; rotational constants and electric dipole moments in Table 4.
	In Tables 1 and 2, 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 axial N-methy-piperidine (MHz).  Calculation was made on B3P86/6-31G(3d,3p) ropt structure.     Calc Expt     14N Xaa - 0.733 Xbb 2.736 Xcc - 2.003 |Xac| 4.322   RSD 0.030 (1.3 %)   Xxx 2.999 Xyy 2.736 Xzz - 5.736 ETA - 0.0459 Øz,a   49.18 Øa,NMe   55.87 Øz,NMe 105.05
	Table 2.  Nitrogen nqcc's in equatorial N-methy-piperidine (MHz).  Calculation was made on B3P86/6-31G(3d,3p) ropt structure.     Calc Expt     14N Xaa 2.669 Xbb 2.579 Xcc - 5.248 |Xac| 0.725   RSD 0.030 (1.3 %)   Xxx 2.735 Xyy 2.579 Xzz - 5.314 ETA - 0.0293 Øz,a   95.19 Øa,NMe   12.23 Øz,NMe 107.42
	Table 3.  N-Methyl-Piperidine.  B3P86/6-31G(3d,3p) optimized structure parameters (Å and degrees).  Atomic numbering is shown above.       # B3PW91/6-311+G(df,pd) prop scf=tight N-Methyl-Piperidine    0 1 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 H,2,B6,1,A5,6,D4,0 H,2,B7,1,A6,6,D5,0 H,3,B8,2,A7,1,D6,0 H,3,B9,2,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,5,B12,4,A11,3,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,1,A13,2,D12,0 H,6,B15,1,A14,2,D13,0 C,1,B16,6,A15,5,D14,0 H,17,B17,1,A16,6,D15,0 H,17,B18,1,A17,6,D16,0 H,17,B19,1,A18,6,D17,0       axial        equatorial B1       1.45661677 B2       1.53135457 B3       1.52816428 B4       1.52816428 B5       1.45661677 B6       1.09868575 B7       1.09470278 B8       1.09527674 B9       1.09687172 B10     1.098635 B11     1.09462142 B12     1.09527674 B13     1.09687172 B14     1.09868575 B15     1.09470278 B16     1.44793297 B17     1.09398488 B18     1.09398488 B19     1.10378044 A1     114.16994872 A2     110.25173368 A3     110.63937445 A4     110.98971346 A5     107.49423365 A6     108.4050048 A7     109.73440392 A8     109.86892245 A9     109.01502569 A10   110.80581399 A11   110.73980101 A12   109.73065471 A13   107.49423365 A14   108.4050048 A15   113.82064771 A16   109.25205949 A17   109.25205949 A18   115.43684886 D1      54.49628382 D2     -52.97889192 D3     -54.42856471 D4      66.31817414 D5   -178.57107996 D6    176.72941794 D7     -66.56493978 D8      66.89293854 D9   -176.28861102 D10  174.61736503 D11   -68.16484301 D12   -66.31817414 D13  178.57107996 D14   -75.53036772 D15 -174.49701742 D16   -56.97304125 D17    64.26497067    B1             1.45445960    B2             1.52222276    B3             1.52531362    B4             1.52531362    B5             1.45445960    B6             1.11033922    B7             1.09478062    B8             1.09465824    B9             1.09581256    B10           1.09792117    B11           1.09435549    B12           1.09465824    B13           1.09581256    B14           1.11033922    B15           1.09478062    B16           1.44529301    B17           1.10689788    B18           1.09365760    B19           1.09365760    A1           111.14603012    A2           110.73787163    A3           110.16712256    A4           111.31063788    A5           110.99425550    A6           108.16444133    A7           109.54955222    A8           108.72981190    A9           109.26357400    A10         110.72902502    A11         110.79819194    A12         109.70549899    A13         110.99425550    A14         108.16444133    A15         111.41657683    A16         113.13803449    A17         109.89897918    A18         109.89897918    D1            56.35054280    D2           -52.87238159    D3           -59.74649609    D4            62.23816489    D5           179.02413595    D6           178.85392927    D7           -64.25222523    D8            67.17154091    D9          -175.70320042    D10         174.64550072    D11         -67.14863059    D12         -62.23816489    D13        -179.02413595    D14        -175.22213265    D15         -62.48609677    D16          58.15548596    D17        176.87232049
	Table 4.  N-Methyl-Piperidine.  Rotational Constants (MHz) and Electric Dipole Moments (D) calculated on B3P86/6-31G(3d,3p) optimized structures. axial Expt. equatorial Expt. A 3749.1 4472.4 B 2625.1 2322.9 C 1979.5 1676.7 |µa| 0.61 0.09 |µb| 0 (symmetry) 0 (symmetry) |µc| 0.64 0.48
	Piperidine		N-Cyclohexylpiperidine			1-(1-Phenylcyclohexyl)piperidine
	N-Methylpyrrole		N-Methylpyrrolidine			N-Methylmorpholine
	1-Methyl-4-Piperidone			Nicotine
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	Molecules/Nitrogen
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						Last Modified 25 Oct 2013