5-Fluorothiazole
	Nitrogen and Sulfur
	Nuclear Quadrupole Coupling Constants
		in 5-Fluorothiazole
	Calculation of nitrogen and sulfur nqcc's in 5-fluorothiazole was made a molecular structure obtained by B3PW91/6-31G(2d,2pd) optimization.  These calculated nqcc's are given in Tables 1 - 4.  Structure parameters are given in Table 5, atomic coordinates in Table 6, and rotational constants in Table 7.
	In Tables 1 and 4, 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.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.  RSD is the residual standard deviation of calibration of the model for calculation of the nqcc's.
	Table 1. Nitrogen nqcc's in 5-Fluorothiazole-32S (MHz).  Calculation was made on the B3PW91/6-31G(2d,2pd) ropt structure.     Calc. Expt.     14N Xaa - 1.039 Xbb - 1.581 Xcc 2.620 |Xab| 2.922   RSD 0.030 (1.3 %)   Xxx 1.624 Xyy 2.620 Xzz - 4.244 ETA 0.235 Øz,a 47.65 Øa,bi 46.12 Øz,bi*   1.53
	* The z-axis makes an angle of 1.53o with the external bisector ( 'bi' ) of the C(2)N(3)C(4) and tilts toward C(4).
	Table 2. Nitrogen nqcc's in 5-Fluorothiazole-33S (MHz).  Calculation was made on the B3PW91/6-31G(2d,2pd) ropt structure.     Calc. Expt.     14N Xaa - 1.012 Xbb - 1.608 Xcc 2.620 |Xab| 2.919   RSD 0.030 (1.3 %)
	Table 3. Nitrogen nqcc's in 5-Fluorothiazole-34S (MHz).  Calculation was made on the B3PW91/6-31G(2d,2pd) ropt structure.     Calc. Expt.     14N Xaa - 0.985 Xbb - 1.636 Xcc 2.620 |Xab| 2.916   RSD 0.030 (1.3 %)
	Table 4.  33S nqcc's in  5-Fluorothiazole (MHz).  Calculation was made on the B3PW91/6-31G(2d,2pd) ropt structure. Calc. [a] B3LYP/6-311G(3df,3p) Model. Calc. [b] B3LYP/TZV+(3df,3p) Model.     Calc. [a] Calc. [b] Expt.     Xaa - 24.71 - 24.94 Xbb   2.22   2.39 Xcc 22.50 22.56 |Xab|   8.09   8.19   RSD 0.39 (1.7 %) 0.35 (1.5 %)   Xxx   4.46   4.65 Xyy 22.50 22.56 Xzz - 26.96 - 27.21 ETA 0.669 0.658 Øx,a 74.50 74.54 Øa,bi 81.32 81.32 Øx,bi*   6.83   6.78
	* The x-axis makes an angle of 6.83o / 6.78o with the external bisector ( 'bi' ) of the C(5)S(1)C(2) and tilts toward C(5).
	Table 5.   5-Fluorothiazole and Thiazole.  Structure parameters, ropt (Å and degrees).   X = F X = H S(1)C(2) 1.7417 1.7313 C(2)N(3) 1.2950 1.2988 N(3)C(4) 1.3703 1.3690 C(4)C(5) 1.3587 1.3635 C(5)S(1) 1.7312 1.7187 C(2)H(2) 1.0812 1.0818 C(4)H(4) 1.0799 1.0818 C(5)X(5) 1.3187 1.0781 C(5)S(1)C(2)   87.40   89.03 S(1)C(2)N(3) 115.64 115.14 C(2)N(3)C(4) 111.20 110.28 N(3)C(4)C(5) 114.37 116.09 C(4)C(5)S(1) 111.39 109.46 S(1)C(2)H(2) 119.73 120.56 N(3)C(4)H(4) 120.87 119.18 C(4)C(5)X(5) 127.72 129.10
	Table 6.  4-Fluorothiazole-32S.  Atomic coordinates, ropt   a (Å)   b (Å) S(1) - 0.2356 - 1.1891 C(2) - 1.6200 - 0.1322 N(3) - 1.3571 1.1358 C(4) - 0.0055 1.3615 C(5) 0.7514 0.2331 H(2) - 2.6159 - 0.5531 H(4) 0.3884 2.3670 F(5) 2.0671 0.1440
	Table 7.  2-Fluorothiazole-32S.  Rotational Constants (MHz).   Calc. ropt A  5449.9 B  3280.3 C  2047.8
	Thiazole			2-Fluorothiazole			4-Fluorothiazole
	2-Methylthiazole			4-Methylthiazole			5-Methylthiazole
	1,2,4-Thiadiazole			1,2,5-Thiadiazole			1,3,4-Thiadiazole
	Pyrazole			Imidazole			Oxazole
	Table of Contents
	Molecules/Nitrogen
	Molecules/Sulfur
						5FThiazole.html
						Last Modified 2 Oct 2004