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C3H6S3
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Sulfur
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Nuclear
Quadrupole Coupling Constants |
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in Trithiane |
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Calculation was made of the 33S nqcc tensor in trithiane on the ro
structure of Antolínez et al. [1]. These are compared with the experimental nqcc's [1] in Table 1.
Structure parameters are given in Table 2.
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In Table 1, subscripts a,b,c refer to the principal axes of the inertia
tensor, subscripts x,y,z to the principal axes of the nqcc tensor. Ø (degrees)
is the angle between its subscripted parameters. ETA = (Xxx
- Xyy)/Xzz.
RMS is the root mean sauare difference between calculated and
experimental diagonal nqcc's (percent of the average experimental
nqcc). RSD is the residual standard deviation
of calibration of the model for calculation of
the nqcc's. |
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Table 1. 33S nqcc's in C3H633S32S2 (MHz). Calculation was made on the ro structure [1]. |
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Calc [a] B3LYP/6-311G(3df,3p) model. |
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Calc [b] B3LYP/TZV+(3df,3p) model. |
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Calc. [a]
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Calc. [b] |
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Expt. |
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Xaa |
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4.32 |
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4.33 |
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4.686(23) |
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Xbb |
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36.80 |
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36.76 |
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35.356(23) |
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Xcc |
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32.48 |
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32.44 |
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30.6703(85) |
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|Xac|
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25.42 |
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25.38 |
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26.11(11) |
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RMS |
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1.36 (5.8 %) |
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1.32 (5.6 %) |
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RSD |
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0.39 (1.7 %) |
0.35 (1.5 %) |
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Xxx |
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10.66 |
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10.63 |
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11.5(10) |
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Xyy |
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36.80 |
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36.76 |
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35.356(23) |
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Xzz |
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47.46 |
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47.39 |
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46.9(10) |
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ETA |
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0.551 |
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0.552 |
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0.498(31) |
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Øz,a |
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59.49 |
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59.49 |
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Øa,n |
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56.94 |
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56.94 |
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Øz,n* |
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2.55 |
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2.55 |
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Øx,a |
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30.50 |
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30.50 |
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Øa,bi |
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33.06 |
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33.06 |
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Øx,bi* |
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2.55 |
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2.55 |
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* The z-principal axis makes an angle of Øz,n with the normal (n) to the C33S(1)C plane. The x-axis makes an angle of Øx,bi with the bisector (bi) of the C33S(1)C angle. The y-axis is perpendicular to the ac-plane. |
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| Table 2. Trithiane. Structure parameters, ro [1] (Å and degrees). The Z-matrix derived from the ro cartesian coordinates given in Table 4 of ref. [1], and used here for calculation of the nqcc's, is shown here. |
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CS |
1.8012(7) |
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CSC |
99.44(6) |
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SCS |
116.45(7) |
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SCSC |
64.1(1) |
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HeCS |
112.8(7) |
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HaCS |
107.6(15) |
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[1] S.Antolínez, A.Lessari, S.Mata, S.Blanco, J.C.López, and J.L.Alonso, J.Mol.Struct. 612,125(2002). |
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Thiirane |
2,2-Dimethylthiirane |
t-2,3-Dimethylthiirane |
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Thiophene
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Thiazole |
Dimethyl Disulfide |
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Methylthiirane |
1,2-Dithiin |
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Table of Contents |
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Molecules/Sulfur |
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Trithiane.html |
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Last
Modified 9 Nov 2007 |
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