Thiazolidine
	C3SH6NH
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in axial Thiazolidine
	Calculation of the nitrogen nqcc's in axial thiazolidine was made here on a molecular structure given by MP2/6-311+G(2d,2p) optimization, ropt.  These are compared with the experimental nqcc's [1] in Tables 1.  Structure parameters are given in Table 2, ropt rotational constants and 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.
	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 nqcc's.
	Table 1. 14N nqcc's in axial Thiazolidine (MHz).  Calculation was made on the MP2/6-311+G(2d,2p) ropt molecular structure.     Calc. Expt. [1]     14N Xaa - 1.868 - 1.73(4) Xbb 0.908 0.78(8) Xcc 0.960 0.95(9) * Xab - 2.883 Xac 2.126 Xbc 1.284   RMS 0.109 (9.4 %)   RSD 0.030 (1.3 %)   Xxx 2.036 Xyy 2.722 Xzz - 4.758 ETA 0.144
	* Derived from zero trace condition.
	Table 2.  Thiazolidine.  Selected structure parameters, MP2/6-311+G(2d,2p) ropt (Å and degrees).  Complete molecular structure is given here.     ropt NH 1.0129 NC(4) 1.4419 NC(1) 1.4603 C(4)NC(1) 106.47 C(4)NH 108.92 C(1)NH 108.86
	Table 3.  Thiazolidine rotational constants (MHz) and dipole moments (D).       ropt  Expt. [1] A 6350.8 6321.622(4) B 4414.0 4426.775(3) C 2864.7 2864.749(3) |µa|  1.37 1.258(11) |µb|  0.74 0.674(38) |µc|  0.50 0.462(21)
	[1] W.Caminati and S.DiBernardo, J.Mol.Spectrosc. 137,354(1989).
	Pyrrolidine			N-Methylpyrrolidine
	Table of Contents
	Molecules/Nitrogen
						Thiazolidine.html
						Last Modified 27 April 2013