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HNSF2O |
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in Iminosulfur Oxydifluoride |
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In Tables 1 and 2, RMS is the root mean square
difference between calculated and experimental nqcc's (percentage of
average experimental nqcc). RSD is the residual stand deviation
of calibration of the B3PW91/6-311+G(df,pd) model for calculation of
the nqcc's. |
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Table 1.
Nitrogen nqcc's in HNSF2O (MHz). Calculation was made on the ro structure of Cassoux et al. [1]. |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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0.739 |
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0.46(2) |
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Xbb |
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1.841 |
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1.75(2) |
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Xcc |
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2.580 |
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2.210(5) |
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|Xab| |
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2.145 |
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RMS |
0.27 (18 %) |
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RSD |
0.030 (1.3 %) |
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Table 2.
Nitrogen nqcc's in DNSF2O (MHz). Calculation was made on the ro structure of Cassoux et al. [1]. |
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Calc. |
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Expt. [2] |
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14N |
Xaa |
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2.500 |
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2.44(25) |
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Xbb |
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0.080 |
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0.67(85) |
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Xcc |
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2.580 |
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1.77(67) |
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|Xab| |
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1.855 |
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RMS |
0.64 (39 %) |
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RSD |
0.030 (1.3 %) |
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| Table 3. Molecular structure parameters, ro [1] (Å and degrees). |
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HN |
1.023(7) |
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NS |
1.466(3) |
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SO |
1.420(5) |
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SF |
1.549(2) |
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HNS |
115.5(5) |
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NSO |
119.5(2) |
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NSF |
112.9(1) |
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FSF |
93.7(1) |
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[1] P.Cassoux, R.L.Kuczkowski, and R.A.Creswell, Inorg.Chem. 16,2959(1977).
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[2] P.Cassoux, A.Serafini, G.Fong, and R.L.Kuczkowski, Inorg.Chem. 17,1204(1978). |
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HNSO |
NSF |
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Table of Contents |
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Molecules/Nitrogen |
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HNSOF2.html |
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Last
Modified 12 Oct 2005 |
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