Psuedopelletierine:  9-Methyl-9-Azabicyclo[3.3.1]nonan-3-one
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Pseudopelletierine
	Calculation of the N nqcc tensors was made here on molecular structures of axial and equatorial, chair-chair conformers of pseudopelletierine optimized at the B3P86/6-31G(3d,3p) and PBE1PBE/6-31G(3d,3p) levels of theory, and for the axial conformer on reSE structure of Vallejo-López [1].  Calculation of the molecular PE at the B3PW91/6-311+G(df,pd) level of theory on these optimized structures gives Eax < Eeq by about 2.1  kJ/mol.  Calculated and experimental nqcc's are compared in Tables 1 - 3, rotational constants in Table 4.
		ax				eq
	In Tables 1 - 3, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.   Ø (degrees) is the angle between its subscripted parameters.  Øz,N-Me is the angle between the N-CH3 bond direction and the external z-axis.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percent of the average of the magnitudes of experimental nqcc's).  RSD is the residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.
	Table 1. 14N nqcc's in axial Pseudopelletierine (MHz).  Calculation was made on the (1) B3P86/6-31G(3d,3p) and PBE1PBE/6-31G(3d,3p) opt structures.     Calc (1) Calc (2) Expt [1]     Xaa - 3.208 - 3.210 - 3.4639(51) Xbb 0.566 0.574 0.8658(59) Xcc 2.642 2.636 2.5982(59) |Xab| 3.848 3.836   RMS 0.229 (9.9 %) 0.224 (9.7 %) RSD 0.030 (1.3 %) 0.030 (1.3 %) Xxx 2.965 2.959 Xyy 2.642 2.636 Xzz - 5.607 - 5.595 ETA - 0.0575 - 0.0578 Øz,a   31.9   31.9 Øa,N-Me   73.3   73.4 Øz,N-Me 105.2 105.3
	Table 2. 14N nqcc's in axial Pseudopelletierine (MHz).  Calculation was made on the reSE structure.     Calc (2) Expt [1]     14N Xaa - 3.347 - 3.4639(51) Xbb 0.769 0.8658(59) Xcc 2.578 2.5982(59) |Xab| 3.660   RMS 0.088 (3.8 %) RSD 0.030 (1.3 %) Xxx 2.909 Xyy 2.578 Xzz - 5.488 ETA - 0.0603 Øz,a   30.3 Øa,N-Me   75.8 Øz,N-Me 106.1
	Table 3. 14N nqcc's in equatorial Pseudopelletierine (MHz).  Calculation was made on the (1) B3P86/6-31G(3d,3p) and PBE1PBE/6-31G(3d,3p) opt structures.     Calc (1) Calc (2) Expt [1]     Xaa 1.888 1.897 1.935(11) Xbb - 4.574 - 4.576 - 4.496(36) Xcc 2.686 2.679 2.561(36) |Xab| 2.843 2.823   RMS 0.089 (3.0 %) 0.085 (2.8 %) RSD 0.030 (1.3 %) 0.030 (1.3 %) Xxx 2.961 2.955 Xyy 2.686 2.679 Xzz - 5.647 - 5.634 ETA - 0.0487 - 0.0490 Øz,a 110.7 110.5 Øa,N-Me     5.2     5.0 Øz,N-Me 105.5 105.5
	Optimized structures of these conformers are given in Z-matrix format here:  axial and equatorial.
	Table 4.  Pseudopelletierine .  Rotational Constants (MHz) and Dipole Moments (D).  Calc (1) = B3P86/6-31G(3d,3p) and Calc (2) = PBE1PBE/6-31G(3d,3p) opt structures.   ______________axial_______________   Calc (1) Calc (2)     Expt [1]   A  1403.  1405. 1391.70329(70) B  1194.  1196. 1190.60002(10) C  1037.  1039. 1032.058673(91)   |µa|  2.93  2.91 |µb|  0.68  0.68   ____________equatorial_____________   A  1673.  1675. 1669.11(16) B  1022.  1024. 1014.416063(96) C  1012.  1014. 1006.893694(96)   |µa|  3.57  3.56 |µb|  0.15  0.15
	[1] M.Vallejo-López, P.Écija, N.Vogt, J.Demaison, A.Lesarri, F.J.Basterretxea, and E.J.Cocinero, Chem.Eur.J. 23,16491(2017).
	M.Vallejo-López, P.Ecija, E.J.Cocinero, A.Lesarri, F.J.Basterretxea, and J.A.Fernández, Abstract MI08, 71st International Symposium on Molecular Spectroscopy, Champaign-Urbana, Ill 2016.
	Tropinone		Tropane		1-Asabicyclo[2.2.2]octane
	boat-chair Pseudopelletierine
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 30 Nov 2017