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2-I-C4H3S
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Iodine
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Nuclear
Quadrupole Coupling Constants |
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in 2-Iodothiophene |
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Calculation of the
iodine nqcc's in 2-iodothiophene was
made on molecular structures obtained by B3PW91/Basis optimization;
where Basis is (1) DGDVZP and
(2) 6-31G(2d,3pd) on S, C, and H, and DGDZVP on I. (DGDZVP is
basis used in DGauss.) These calculated nqcc's are compared with
the experimental values of Niide et al. [1] in Table 1. Structure
parameters are given in Table 2,
rotational constants in Table 3. |
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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.
The nqcc y-axis is chosen coincident with the inertia c-axis, these
are perpendicular to the plane of the molecule. Ø (degrees)
is the angle between its subscripted parameters. ETA = (Xxx
- Xyy)/Xzz. |
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RMS is the root mean square
difference between calculated and experimental nqcc's (percent of the
average of the magnitudes of the experimental nqcc's). RSD is the residual standard deviation
of calibration of the B1LYP/6-311G(df,p) model for calculation of
the nqcc's. |
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Table
1. 127I nqcc's in 2-Iodothiophene
(MHz). |
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Calculation was made on the following ropt structures: |
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(1) B3PW91/DGDVZP, and |
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(2) B3PW91/6-31G(2d,3pd) with DGDVZP on Iodine. |
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Calc. (1)
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Calc. (2) |
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Expt. [1] |
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Xaa |
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2041.5 |
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2037.4 |
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2025.2(46) |
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Xbb |
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1018.8 |
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1015.6 |
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989.9(28) |
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Xcc |
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1022.7 |
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1021.8 |
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1035.3(53) |
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|Xab| |
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268.7 |
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278.2 |
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318.5(18) |
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RMS |
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20.5 (1.51 %) |
18.1 (1.34 %) |
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RSD |
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15.2 (1.23 %) |
15.2 (1.23 %) |
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Xxx |
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1042.2 |
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1040.7 |
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1023.2(77) |
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Xyy |
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1022.7 |
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1021.8 |
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1035.3(53) |
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Xzz |
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2064.9 |
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2062.6 |
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2058.5(56) |
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ETA |
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0.0094 |
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0.0091 |
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0.0058 |
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Øz,a |
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4.98 |
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5.16 |
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5.97 |
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Øa,CI |
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5.95 |
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6.04 |
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Øz,CI |
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0.97 |
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0.88 |
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| Table 2. 2-Iodothiophene. Structure parameters
(Å and degrees). These structures are given in Z-matrix format here. |
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| ropt(1) = B3PW91/DGDZVP |
| ropt(2) = B3PW91/6-31G(2d,3pd) with DGDZVP on Iodine |
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ropt(1) |
ropt(2) |
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S(1)C(2) |
1.7293 |
1.7253 |
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C(2)C(3) |
1.3708 |
1.3684 |
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C(3)C(4) |
1.4260 |
1.4231 |
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C(4)C(5) |
1.3691 |
1.3669 |
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C(5)S(1) |
1.7234 |
1.7198 |
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C(2) I |
2.0894 |
2.0893 |
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C(3)H(3) |
1.0843 |
1.0824 |
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C(4)H(4) |
1.0851 |
1.0837 |
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C(5)H(5) |
1.0830 |
1.0807 |
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C(5)S(1)C(2) |
91.45 |
91.46 |
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S(1)C(2)C(3) |
111.97 |
112.02 |
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C(2)C(3)C(4) |
111.97 |
111.90 |
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C(3)C(4)C(5) |
112.92 |
112.97 |
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C(4)C(5)S(1) |
111.69 |
111.65 |
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S(1)C(2) I |
120.91 |
120.62 |
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S(1)C(5)H(5) |
120.00 |
119.81 |
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C(3)C(4)H(4) |
123.75 |
123.61 |
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C(4)C(3)H(3) |
124.45 |
124.56 |
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| Table 3. 2-Iodothiophene. Rotational Constants (MHz). |
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| ropt(1) = B3PW91/DGDZVP |
| ropt(2) = B3PW91/6-31G(2d,3pd) with DGDZVP on Iodine |
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ropt(1) |
ropt(2) |
Expt. [1] |
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A |
5394.2 |
5416.5 |
5391.73(30) |
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B |
827.4 |
829.6 |
839.8096(18) |
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C |
717.3 |
719.4 |
727.1967(17) |
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[1] Y.Niide, I.Ohkoshi, and Y.Sasada, J.Mol.Spectrosc. 128,580(1988). |
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Thiophene |
3-Iodothiophene |
2-Chlorothiophene |
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2-Bromothiophene |
3-Bromothiophene |
3-Chlorothiophene |
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Table of Contents |
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Molecules/Iodine |
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2IThiophene.html |
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Last
Modified 10 Dec 2008 |
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