C5H4OS
		Oxygen and Sulfur
	Nuclear Quadrupole Coupling Constants
		in 4H-Pyran-4-thione
	Calculation was made of the 17O and 33S nqcc's in 4H-pyran-4-thione on the substitution structure of MacDonald et al. [1].   The results are shown in Tables 1 and 2.  Structure parameters are given in Table 3, atomic coordinates in Table 4.
	Table 1.  Oxygen nqcc's in 4H-Pyran-4-thione (MHz).  Calculation was made on the substitution structure of MacDonald et al. [1].     Calc = B1LYP/6-311++G(3df,3p)   Calc. Expt.     17O(1) Xaa 3.880 Xbb - 8.584 Xcc 4.704   RSD 0.041 (1.4 %)
	Table 2.   33S(4) nqcc's in 4H-Pyran-4-thione (MHz).  Calculation was made on the substitution structure of MacDonald et al. [1].     Calc [a] B3LYP/6-311G(3df,3p) Calc [b] B3LYP/TZV+G(3df,3p)   Calc [a] Calc [b] Expt.     Xaa - 26.22 - 26.24 Xbb 40.93 41.19 Xcc - 14.71 - 14.94   RSD 0.39 (1.7 %) 0.35 (1.5 %)
	Table 3.  Molecular structure parameters, rs [1] (Å and degrees).   O(1)C(2) 1.353(3) C(2)=C(3) 1.357(2) C(3)C(4) 1.431(4) C(4)=S(4) 1.665(2) C(2)H(2) 1.082(2) C(3)H(3) 1.082(2) C(6)O(1)C(2) 116.9(2) O(1)C(2)C(3) 123.8(1) C(2)C(3)C(4) 120.3(2) C(3)C(4)C(5) 114.9(2) O(1)C(2)H(2) 111.4(2) C(4)C(3)H(3) 120.4(3)
	Table 4.  Atomic coordinates, rs [1].    a (Å)  b (Å) O(1) - 2.2293 0.0 C(2,6) - 1.521 ± 1.153 C(3,5) - 0.165 ± 1.206 C(4) 0.605 0.0 S(4) 2.2698 0.0 H(2,6) - 2.1721 ± 2.0167 H(3,5) 0.3266 ± 2.1701
	[1] J.N.MacDonald, S.A.MacKay, J.K.Tyler, A.P.Cox, and I.C.Ewart, J.Chem.Soc., Faraday Trans. II, 77,79(1981); Landolt-Börnstein, V15, p463.
	"Density functional theory and Hartree-Fock-density functional theory calculations of 17O, 33S, and 73Ge quadrupole coupling constants" W.C.Bailey, F.M.Gonzalez, and J.Castiglione, Chem.Phys. 260,327(2000).
	4H-Pyran-4-one				Maleic Anhydride
	4H-Thiopyran-4-thione				Furan
	Table of Contents
	Molecules/Oxygen
	Molecules/Sulfur
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						Last Modified 29 Jan 2005