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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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Calculation was made of the 33S
nqcc's on the rs structure of Hayashi et al. [2] and the
"merged fit" re structure of Demaison et al. [3].
These calculated nqcc's are compared with the experimental values
[1] in Table 1. |
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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, which may be taken as an estimate of the uncertainty in the
calculated nqcc's. |
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Table 1. 33S nqcc's in (CH3)2S
(MHz). Calculation was made on the rs
[2] and re [3] structure of Hayashi et al. [2]. |
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---------- |
Calc
= B3LYP/6-311G(3df,3p)
--------------------------------------------- |
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Calc / rs |
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Calc / re |
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Expt. [1] |
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Xaa |
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38.27 |
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38.30 |
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38.4052(25) |
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Xbb |
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- 9.75 |
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- 9.66 |
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- 9.7340(31) |
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Xcc |
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48.02 |
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47.96 |
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48.1392(36) |
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RMS |
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0.10 (0.3 %) |
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0.13 (0.4 %) |
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RSD |
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0.39 (1.7 %) |
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0.39 (1.7 %) |
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---------- |
Calc = B3LYP/TZV+(3df,3p)
------------------------------------------------ |
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Xaa |
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38.27 |
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38.30 |
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38.4052(25) |
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Xbb |
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- 9.82 |
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- 9.73 |
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- 9.7340(31) |
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Xcc |
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48.09 |
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48.03 |
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48.1392(36) |
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RMS |
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0.09 (0.3 %) |
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0.09 (0.3 %) |
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RSD |
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0.35 (1.5 %) |
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0.35 (1.5 %) |
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--------- |
Calc = B3LYP/QZVP
----------------------------------------------------------- |
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Xaa |
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38.36 |
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38.39 |
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38.4052(25) |
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Xbb |
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- 9.77 |
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- 9.68 |
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- 9.7340(31) |
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Xcc |
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48.14 |
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48.07 |
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48.1392(36) |
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RMS |
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0.03 (0.1 %) |
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0.05 (0.2 %) |
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RSD |
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0.37 (1.6 %) |
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0.37 (1.6 %) |
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| Table 2. Molecular
structure parameters (Å and degrees/minutes). Z-Matrix. |
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rs [2] |
re [3] |
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SC |
1.802(1) |
1.79863(13) |
| CH(4) |
1.090 (assumed) |
1.08857(38) |
| CH(6,7) |
1.090(2) |
1.08972(47) |
| CSC |
98.80(15) |
98.58000(81) |
| SCH(4) |
106.68(60) |
107.4196(69) |
| SCH(6,7) |
110.77(30) |
110.688(29) |
| H(4)SH(6,7) |
109.43(58) |
109.130(54) |
| H(6)SH(7) |
109.63(52) |
109.730(16) |
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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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[3] J.Demaison, L.Margules, and
H.D.Rudolph, J.Mol.Struct. 978,229(2010). |
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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 22 Feb 2010 |
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