2-Fluorothiazole
	Nitrogen and Sulfur
	Nuclear Quadrupole Coupling Constants
		in 2-Fluorothiazole
	Calculation of nitrogen and sulfur nqcc's in 2-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 2-Fluorothiazole-32S (MHz).  Calculation was made on the B3PW91/6-31G(2d,2pd) ropt structure.     Calc. Expt.     14N Xaa 0.637 Xbb - 2.589 Xcc 1.952 |Xab| 2.301   RSD 0.030 (1.3 %)   Xxx 1.834 Xyy 1.952 Xzz - 3.786 ETA - 0.031 Øz,a 62.52 Øa,bi 61.53 Øz,bi*   0.98
	* The z-axis makes an angle of 0.98o with the external bisector ( 'bi' ) of the C(2)N(3)C(4) and tilts toward C(4).
	Table 2. Nitrogen nqcc's in 2-Fluorothiazole-33S (MHz).  Calculation was made on the B3PW91/6-31G(2d,2pd) ropt structure.     Calc. Expt.     14N Xaa 0.606 Xbb - 2.557 Xcc 1.952 |Xab| 2.322   RSD 0.030 (1.3 %)
	Table 3. Nitrogen nqcc's in 2-Fluorothiazole-34S (MHz).  Calculation was made on the B3PW91/6-31G(2d,2pd) ropt structure.     Calc. Expt.     14N Xaa 0.573 Xbb - 2.525 Xcc 1.052 |Xab| 2.344   RSD 0.030 (1.3 %)
	Table 4.  33S nqcc's in  2-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 - 27.70 - 27.88 Xbb   2.62   2.76 Xcc 25.08 25.12 |Xab|   6.08   6.29   RSD 0.39 (1.7 %) 0.35 (1.5 %)   Xxx   3.80   4.00 Xyy 25.08 25.12 Xzz - 28.87 - 29.12 ETA 0.737 0.725 Øx,a 79.08 78.83 Øa,bi 83.36 83.36 Øx,bi*   4.28   4.53
	* The x-axis makes an angle of 4.28o / 4.53o with the external bisector ( 'bi' ) of the C(5)S(1)C(2) and tilts toward C(2).
	Table 5.   2-Fluorothiazole and Thiazole.  Structure parameters, ropt (Å and degrees).   X = F X = H S(1)C(2) 1.7362 1.7313 C(2)N(3) 1.2822 1.2988 N(3)C(4) 1.3763 1.3690 C(4)C(5) 1.3592 1.3635 C(5)S(1) 1.7304 1.7187 C(2)X(2) 1.3129 1.0818 C(4)H(4) 1.0809 1.0818 C(5)H(5) 1.0786 1.0781 C(5)S(1)C(2)   87.63   89.03 S(1)C(2)N(3) 117.15 115.14 C(2)N(3)C(4) 109.06 110.28 N(3)C(4)C(5) 116.43 116.09 C(4)C(5)S(1) 109.72 109.46 S(1)C(2)X(2) 119.11 120.56 N(3)C(4)H(4) 118.75 119.18 C(4)C(5)H(5) 129.17 129.10
	Table 6.  2-Fluorothiazole-32S.  Atomic coordinates, ropt   a (Å)   b (Å) S(1) - 0.3198 - 1.1747 C(2) 0.7199 0.2157 N(3) 0.1566 1.3675 C(4) - 1.2095 1.1200 C(5) - 1.6616 - 0.0822 F(2) 2.0210 0.0404 H(4) - 1.8410 2.0768 H(5) - 2.6767 - 0.4465
	Table 7.  2-Fluorothiazole-32S.  Rotational Constants (MHz).   Calc. ropt A  5446.1 B  3397.4 C  2092.2
	Thiazole			4-Fluorothiazole			5-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
						2FThiazole.html
						Last Modified 2 Oct 2004