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(CH3)2S |
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Sulfur |
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Nuclear
Quadrupole Coupling Constants |
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in Dimethyl Sulfide
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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 of the model for calculation of the nqcc's. |
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Table 1. 33S nqcc's
in (CH3)2S (MHz). Calculation was made on the rs structure of Hayashi et al. [2]. |
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Calc [a] B3LYP/6-311G(3df,3p) |
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Calc [b] B3LYP/TZV+(3df,3p) |
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Calc. [a]
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Calc. [b] |
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Expt. [1] |
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Xaa |
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38.27 |
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38.27 |
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38.4052(25) |
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Xbb |
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- 9.75 |
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- 9.82 |
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- 9.7340(31) |
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Xcc |
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48.02 |
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48.09 |
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48.1392(36) |
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RMS |
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0.10 (0.3 %) |
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0.09 (0.3 %) |
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RSD |
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0.39 (1.7 %) |
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0.35 (1.5 %) |
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| Table 2. Molecular structure parameters, rs [2]. (Å
and degrees/minutes). Z-Matrix. |
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SC |
1.802(1) |
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| CH(4) |
1.090 (assumed) |
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| CH(6,7) |
1.090(2) |
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| CSC |
98o48'(9') |
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| SCH(4) |
106o41'(36') |
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| SCH(6,7) |
110o46'(18') |
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| H(4)SH(6,7) |
109o26'(35') |
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| H(6)SH(7) |
109o38'(31') |
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[1] U.Kretschmer, H.Hartwig, and H.Dreizler, J.Mol.Spectrosc. 174,137
(1995). |
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[2] M.Hayashi, N.Nakata, and S.Miyazaki, J.Mol.Spectrosc. 135,270
(1989). |
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(CH3)2SO |
Thiirane |
Thiophene |
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Table of Contents |
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Molecules/Sulfur |
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CH32S.html |
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Last
Modified 26 Sept 2004 |
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