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C2H2N2S
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in 1,2,3-Thiadiazole |
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Calculation
of the
nitrogen nqcc's in 1,2,3-Thiadiazole was
made on the substitution molecular structure of Stiefvater [1,2]. These
are given in Tables 1 and 2. Structure paameters are given in Table 3. |
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In Tables 1 and 2, subscripts a,b,c refer to the
principal axes of the inertia tensor; x,y,z to the principal axes
of the nqcc tensor. The nqcc y-axis is chosen coincident with the
inertia c-axis, these are perpendicular to the molecular plane.
Ø (degrees) is the angle between its subscripted
parameters. ETA = (Xxx - Xyy)/Xzz. |
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RSD is the
calibration residual standard deviation of the B3PW91/6-311+G(df,pd)
model for calculation of nitrogen nqcc's. |
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Table 1. N(2) nqcc's in 1,2,3-Thiadiazole (MHz). Calculation was made
on the rs structure of Stiefvater [1,2]. |
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Calc. |
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Expt. |
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14N(2) |
Xaa |
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2.432 |
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Xbb |
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3.512 |
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Xcc |
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1.080 |
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|Xab| |
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2.229 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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3.175 |
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Xyy |
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1.080 |
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Xzz |
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4.255 |
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ETA |
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0.492 |
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Øz,a |
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71.56 |
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Øa,bi |
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80.36 |
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Øz,bi * |
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8.80 |
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* The z-axis makes an angle of 8.80o with the external bisector ('bi') of the SNN angle and tilts toward S(1). |
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Table 2. N(3) nqcc's in 1,2,3-Thiadiazole (MHz). Calculation was made
on the rs structure of Stiefvater [1,2]. |
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Calc. |
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Expt. |
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14N(3) |
Xaa |
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1.705 |
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Xbb |
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0.986 |
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Xcc |
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2.690 |
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|Xab| |
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3.555 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.228 |
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Xyy |
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2.690 |
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Xzz |
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4.918 |
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ETA |
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0.094 |
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Øz,a |
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42.11 |
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Øa,bi |
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32.22 |
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Øz,bi * |
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9.89 |
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* The z-axis makes an angle of 9.89o with the external bisector ('bi') of the NNC angle and tilts toward N(2). |
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| Table 3. 1,2,3-Thiadiazole. Molecular structure parameters, rs [1,2] (Å
and degrees). |
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S(1)N(2) |
1.6917(6) |
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N(2)N(3) |
1.2897(8) |
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N(3)C(4) |
1.3662(20) |
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C(4)C(5) |
1.3686(20) |
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C(5)S(1) |
1.6888(8) |
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C(4)H(4) |
1.0779(10) |
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C(5)H(5) |
1.0805(18) |
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C(5)S(1)N(2) |
92.91(10) |
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S(1)N(2)N(3) |
111.21(10) |
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N(2)N(3)C(4) |
113.95(10) |
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N(3)C(4)C(5) |
114.15(10) |
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C(4)C(5)S(1) |
107.79(10) |
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N(3)C(4)H(4) |
119.23(10) |
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C(5)C(4)H(4) |
126.62(8) |
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C(4)C(5)H(5) |
129.36(20) |
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S(1)C(5)H(5) |
122.85(30) |
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[1] O.L.Stiefvater,
Chem.Phys. 13,73(1976). |
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[2]
Landolt-Börnstein, Numerical Data and Functional Relationships in
Science and Technology, New Series, ed. O.Madelung, Group II, Volume
15, Structure Data of Free Polyatomic Molecules, eds: K.-H.Hellwege and
A.M.Hellwege, Springer-Verlag, Berlin. |
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Thiazole |
1,3,4-Oxadiazole |
1,2,5-Oxadiazole |
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1,2,4-Thiadiazole |
1,2,5-Thiadiazole |
1,3,4-Thiadiazole |
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Table of Contents |
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Molecules/Nitrogen |
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123TDZ.html |
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Last
Modified 30 Jan 2005 |
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