Nuclear Quadrupole Coupling Constants

in Silanone


Calculation was made here of the deuterium nqcc tensors in silanone on the rmrho structure of Bogey et al. [1].  These are shown in Table 1.



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 a-axis is coincident with the twofold symmetry axis.  The nqcc y-axis is chosen coincident with the inertia c-axis, which is perpendicular to the plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
RSD is the calibration residual standard deviation for 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 D2Si=O (kHz).  Calculation was made on the rmrho structure [1].


2H Xaa - 4.0
Xbb 49.9
Xcc - 45.9
Xab ± 66.9
RSD 1.1 (0.9 %)
Xxx - 49.2
Xyy - 45.9
Xzz 95.0
ETA - 0.035
Øz,a 56.0
Øa,SiD 56.0
Øz,SiD   0.0


Structure parameters, rmrho [1] Si=O = 1.515 Å
SiH = 1.472 Å
  HSH = 112.0o

[1] M.Bogey, B.Delcroix, A.Walters, and J.-C.Guillemin, J.Mol.Spectrosc. 175,421(1996).



H2O H2C=O H2C=S H2Si=S



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Last Modified 16 Feb 2009