(CH3)2S

























 









Sulfur


Nuclear Quadrupole Coupling Constants

in Dimethyl Sulfide


 








 








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.

 








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.

 








 







 
   








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].

 







 ---------- Calc = B3LYP/6-311G(3df,3p)     ---------------------------------------------

 









Calc / rs
Calc / re
 Expt. [1]
   








Xaa - 38.27 - 38.30 - 38.4052(25)

Xbb
- 9.75
- 9.66
- 9.7340(31)

Xcc
48.02
47.96
48.1392(36)

 







RMS
0.10 (0.3 %)
0.13 (0.4 %)



RSD
0.39 (1.7 %)
0.39 (1.7 %)



 







---------- Calc = B3LYP/TZV+(3df,3p)     ------------------------------------------------










Xaa - 38.27 - 38.30 - 38.4052(25)

Xbb
- 9.82
- 9.73
- 9.7340(31)

Xcc
48.09
48.03
48.1392(36)

 







RMS
0.09 (0.3 %)
0.09 (0.3 %)



RSD
0.35 (1.5 %)
0.35 (1.5 %)



 







--------- Calc = B3LYP/QZVP     -----------------------------------------------------------

 







Xaa - 38.36 - 38.39 - 38.4052(25)

Xbb
- 9.77
- 9.68
- 9.7340(31)

Xcc
48.14
48.07
48.1392(36)

 







RMS
0.03 (0.1 %)
0.05 (0.2 %)



RSD
0.37 (1.6 %)
0.37 (1.6 %)



 








 








 












Table 2.  Molecular structure parameters ( and degrees/minutes).  Z-Matrix.
 




  rs [2]   re [3]




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)
 


   








[1] U.Kretschmer, H.Hartwig, and H.Dreizler, J.Mol.Spectrosc. 174,137 (1995).

[2] M.Hayashi, N.Nakata, and S.Miyazaki, J.Mol.Spectrosc. 135,270 (1989).

[3] J.Demaison, L.Margules, and H.D.Rudolph, J.Mol.Struct. 978,229(2010).

 








 








(CH3)2SO Thiirane Thiophene


 








 








Table of Contents




Molecules/Sulfur

 








 













CH32S.html






Last Modified 22 Feb 2010