CH3OD
		Deuterium
	Nuclear Quadrupole Coupling Constants
		in Methanol
	Deuterium nqcc's were measured in CH3OD by Casleton and Kukolich [1].
	Calculation of the deuterium nqcc tensor was made on an ropt structure given by MP2/aug-cc-pVTZ(G03) optimization.  These nqcc's are compared with the experimental values in Table 1.  Structure parameters are given in Table 2.
	In Table 1, 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.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the model for calculation of the nqcc's.
	Table 1.  Deuterium nqcc's in CH3OD (kHz).  Calculation was made on the ropt structure.     Calc. Expt. [1]     2H Xaa - 52.4 Xbb 220.8 Xcc - 168.4 |Xab| 158.3   RMS RSD 1.1 (0.9 %)   Xxx - 124.8 Xyy - 168.4 Xzz 293.3 303(12) * ETA 0.148 Øz,a 65.40 Øa,OD 66.06 Øz,OD   0.66
	* Bond axis coupling constant.
	Table 2.  CH3OH Molecular structure parameters, ropt (Å and degrees).   CHs 1.0860 CHa 1.0912 CO 1.4243 OH 0.9612 HsCO 106.54 HaCO 111.83 COH 107.98 HsCHa 108.65 HaCHa 109.21
	[1] K.H.Casleton and S.G.Kukolich, Chem.Phys.Lett. 22,331(1973).
	Benzoic Acid		HC(=O)OD		HOCl		CF3COOH
	Table of Contents
	Molecules/Deuterium
						CH3OD.html
						Last Modified 24 June 2010