C4N2Cl4
		Nitrogen and Chlorine
	Nuclear Quadrupole Coupling Constants
		in Tetrachloropyrimidine
	Nitrogen and chlorine nqcc's in tetrachloropyrimidine were calculated on a structure given by B3P86/6-31G(3d,3p) optimization.  The results are shown in Tables 1 - 3.  Structure parameters are given in Table 4,  atomic coordinates in Table 5, rotational constants in Table 6,
	Table 1.  Nitrogen nqcc's in Tetrachloropyrimidine (MHz).   Calc. Expt.    14N(1,3) Xaa 0.403 Xbb - 2.682 Xcc 2.279 Xab ± 2.844   RSD 0.030 (1.3 %)   Xxx 2.096 Xyy 2.279 Xzz - 4.375 ETA 0.042 Øz,a 59.24 Øa,bi 58.26 Øz,bi*   0.98
	* The z-axis makes an angle of 0.98o with the external bisector ( 'bi' ) of the C(2)N(1)C(6) angle, and tilts toward C(6).
	Table 2.  Chlorine nqcc's in Tetrachloropyrimidine (MHz).   Calc. Expt.    35Cl(2) Xaa - 73.92 Xbb 45.23 Xcc 28.69 ETA * - 0.224   RSD 0.49 (1.1 %)   35Cl(5) Xaa - 78.04 Xbb 44.90 Xcc 33.14 ETA * - 0.151 RSD 0.49 (1.1 %)
	* ETA = (Xbb - Xcc)/Xaa = (Xxx - Xyy)/Xzz.
	Table 3.  Chlorine nqcc's in Tetrachloropyrimidine (MHz).   Calc. Expt.    35Cl(4,6) Xaa 23.22 Xbb - 51.56 Xcc 28.33 Xab ± 46.72   RSD 0.49 (1.1 %)   Xxx 45.67 Xyy 28.33 Xzz - 74.00 ETA - 0.234 Øz,a 64.34 Øa,CCl 62.95 Øz,CCl   1.38
	Table 4.  Tetrachloropyrimidine, Tetrafluoroprimidine, and Pyrimidine.  Structure parameters ropt (Å and degrees).   X = Cl X = F X = H C(2)N(3) 1.3223 1.3174 1.3320 N(3)C(4) 1.3200 1.3135 1.3328 C(4)C(5) 1.4007 1.3885 1.3877 C(2)X(2) 1.7188 1.3152 1.0876 C(4)X(4) 1.7138 1.3151 1.0879 C(5)X(5) 1.7030 1.3231 1.0835 N(1)C(2)N(3) 127.46 128.85 127.38 C(2)N(3)C(4) 116.02 114.78 115.70 N(3)C(4)C(5) 122.87 123.38 122.40 C(4)C(5)C(6) 114.77 114.84 116.44 C(5)C(4)X(4) 120.34 118.97 121.16
	Table 5. Atomic coordinates, ropt   35Cl species.   (More figures are shown than are significant.)     a (Å)   b (Å) N(1,3) 1.148388 ± 1.185675 C(2) 1.733653 0.0 C(4,6) - 0.171604 ± 1.179856 C(5) - 0.926605 0.0 Cl(2) 3.452477 0.0 Cl(4,6) - 0.950890 ± 2.706186 Cl(5) - 2.629602 0.0
	Table 6.  Rotational Constants (MHz).  35Cl species.   Calc. ropt Expt.  A  863.9 B  627.1 C  363.4
	Pyrimidine			2-Bromopyrimidine
	2-Fluoropyrimidine			2-Cyanopyrimidine
	4-Chloropyrimidine			5-Chloropyrimidine
	2-Chloropyrimidine			Tetrafluoropyrimidine
	Table of Contents
	Molecules/Nitrogen
	Molecules/Chlorine
						Cl4Pyrimidine.html
						Last Modified 15 March 2004