C6H13NO
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in N-Methyl-4-Piperidinol
	Calculation of the nitrogen nqcc tensor in N-methyl-4-piperidinol was made here on molecular structures given by B3P86/6-31G(3d,3p) and B3PW91/6-31G(3d,3p) optimizations.  These are compared with the experimental nqcc's of Thomas et al. [1] in Table 1.  Structure parameters in Z-matrix format are given here.  Rotational constants are given in Table 2.
	In Table 1, 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.
	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 of the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen efg's/nqcc's.
	Table 1.  14N nqcc's in N-Methyl-4-Piperidinol (MHz).  Calculation was made on the (1) B3P86/6-31G(3d,3p) and (2) B3PW91/6-31G(3d,3p) optimized structures.     Calc. (1) Calc. (2)  Expt. [1]     14N Xaa 2.598 2.609 2.5796(19) Xbb 2.608 2.619 2.5543(46) * Xcc - 5.206 - 5.228 - 5.1339(46) * Xac 0.991 1.014   RMS 0.053 (1.6 %) 0.068 (2.0 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 2.722 2.738 Xyy 2.608 2.619 Xzz - 5.330 - 5.357 ETA - 0.0215 - 0.0223
	* Derived here from Xaa and Xbb - Xcc = 7.6882(42) MHz [1].
	Table 2.  N-Methyl-3-Piperidinol.  Rotational Constants (MHz).   ropt (1) = B3P86/6-31G(3d,3p) opt structure. ropt (2) = B3PW91/6-31G(3d,3p) opt structure.     Calc. ropt (1) Calc. ropt (2)    Expt. [1] A    4442.1    4428.4 4421.48270(41) B    1381.0    1376.0 1373.11374(21) C    1128.0    1124.0 1122.37906(24)
	[1] J.Thomas, E.Mariona, and Y.Xu, J.Chem.Phys. 146,104303(2017).
	N-Methyl-3-piperidinol			1-Asabicyclo[2.2.2.]octane N N
	N-Methyl-4-piperidone			Tropinone		N-Methyl-Piperidine
	Table of Contents
	Molecules/Nitrogen
						NMe3piperidinol.html
						Last Modified 10 March 2017