Hydroxyl Deuterium

Nuclear Quadrupole Coupling Constants

in Salicylaldehyde


Calculation was made of the hydroxyl deuterium nqcc's in salicylaldehyde on the sustitution structure of Dorosh [1].  These are compared with the experimental nqcc's [1] in Table 1.  Structure parameters are given here.
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.  RSD is the residual standard deviation of the B3LYP/6-31G(df,3p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.



Table 1.  Deuterium nqcc's in C6H4-CHO-OD (kHz).  Calculation was made on the rs structure [1].

Expt [1]

2H Xaa 153.0 153.5(15)
Xbb - 28.9 - 30.4(21)
Xcc - 124.1 - 123.2(21)
|Xab| 119.3
RMS 1.1 (1.0 %)
RSD 1.1 (0.9 %)
Xxx - 87.9
Xyy - 124.1
Xzz 212.1
ETA 0.171
Øz,a 26.34
Øa,OD 29.83
Øz,OD   3.49


Structure parameters, rs are given here in Z-matrix format.

[1] O.Dorosh, Doctoral Dissertation, Institute of Physics, Polish Academy of Sciences, 2008.  Advisor: Z.Kisiel.  Available online at http://info.ifpan.edu.pl/ON-2/on23.html.



Phenol Benzoic Acid


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Last Modified 10 Nov 2008