C6H5OH
		Deuterium and Oxygen
	Nuclear Quadrupole Coupling Constants
		in Phenol
	Calculation was made of the hydroxyl deuterium and oxygen nqcc's in phenol on the sustitution structure of Larsen [1], and on a structure given by B3P86/6-31G(3d,3p) optimization.  These calculated nqcc's are given in Tables 1 and 2.  Structure parameters for the hydroxyl group are compared in Table 3.
	In Tables 1 and 2, 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 the model for calculation of the nqcc's.
	Table 1.  Deuterium nqcc's in C6H5OD (kHz).  Calculation was made on the rs structure [1], and on the B3P86/6-31G(3d,3p) ropt structure.     Calc. rs Calc. ropt     2H Xaa - 63.0 - 59.1 Xbb 231.6 222.3 Xcc - 168.7 - 163.2 |Xab| 153.3 149.7   RSD 1.1 (0.9 %) 1.1 (0.9 %)   Xxx - 128.3 - 123.8 Xyy - 168.7 - 163.2 Xzz 296.9 287.0 ETA 0.136 0.137 Øz,a 66.93 66.61 Øa,OD 67.65 67.40 Øz,OD   0.72   0.78
	Edmonds [2,3] observed in the NMR spectra of single crystal phenol three inequivalent deuterium sites.  For these, he determined Xzz, ETA to be (206.2 kHz, 0.141), (202.3 kHz, 0.147), and (198.6 kHz, 0.145).  The calculated gas phase coupling constants shown above are  ~90 kHz larger in magnitude.  The difference is attributed to hydrogen bonding in the solid [4].
	Table 2.  Oxygen nqcc's in C6H5OH (MHz).  Calculation was made with the B1LYP/6-311++G(3df,3p) model on the rs structure [1], and on the B3P86/6-31G(3d,3p) ropt structure.     Calc.  rs Calc. ropt     17O Xaa - 7.079 - 6.931 Xbb - 1.933 - 1.963 Xcc 9.013 8.894 |Xab| 4.454 4.543   RSD 0.041 (1.4 %) 0.041 (1.4 %)   Xxx 0.638 0.730 Xyy 9.013 8.894 Xzz - 9.650 9.625 ETA 0.868 0.848 Øz,a 29.99 30.66 Øa,CD 68.86 68.62 Øz,CD 38.85 37.96
	Table 3.  Phenol.  Hydroxyl structure parameters, rs [2] and ropt (Å and degrees).      rs   ropt C(1)O 1.3745 1.3612 OH 0.9574 0.9619 C(1)OH 108.77 108.99
	[1] N.W.Larsen, J.Mol.Struct. 51,175(1979).
	[2] D.T.Edmonds, Phys.Rev. 29,233(1977).
	[3] D.T.Edmonds, M.J.Hunt, A.L.Mackay, and C.P.Summers, Advances in Nuclear Quadrupole Resonance, J.A.S.Smith, ed. (Heyden, London, 1974), Vol. 1, pp. 145-157.
	[4] L.S.Batchelder, J.Clymer, and J.L.Rangle, J.Chem.Phys. 74,4791 (1981).
	Benzoic Acid		HCOOH		HOCl		CF3COOH
	c-2-Chlorophenol				t-2-Chlorophenol
	c-3-Chlorophenol				t-3-Chlorophenol
	4-Chlorophenol
	Table of Contents
	Molecules/Deuterium
	Molecules/Oxygen
						C6H5OH.html
						Last Modified 1 Nov 2004