Nuclear Quadrupole Coupling Constants

in Iodine Dioxide (Multiplicity 2)


The rotational spectrum of the OIO radical has been observed for the first time by Miller and Cohen [1].  127I nqcc's and an ro structure have been determined.
Calculation of the nqcc's in OIO was made here on the ro structure.  These are compared with the experimental nqcc's in Table 1.  Structure parameters are given in Table 2.
In Table 1, 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 B1LYP/6-311G(df,p) model for calculation of the chlorine nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.



Table 1. Iodine nqcc's in OIO (MHz).  Calc. = B1LYP/6-311G(df,p).  Calculation was made on the ro molecular structure.

Expt. [1]

127I Xaa   - 967.9   - 940.00(47)
Xbb   - 83.6 - 109.84(45)
Xcc 1051.4 1049.84(48)
RMS 22.1 (3.16 %)
RSD 15.2 (1.23 %)

Table 2.  Molecular structure parameters ro [1] (Å and degrees).
OI 1.805
OIO 109.9

[1] C.E.Miller and E.A.Cohen, J.Chem.Phys. 118,6309(2003).


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Last Modified 9 Dec 2008