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AsC5H5
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Arsenic
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Nuclear
Quadrupole Coupling Constants |
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in Arsabenzene |
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Calculation was made here of the 75As
nqcc's in arsabenzene on a structure optimized at the
B3P86/6-31G(3d,3p)
level of theory. These are compared with the experimental nqcc's
of Lattimer et al. [1] in Table 1.
Structure parameters are compared with the ED+MW derived parameters of
Wong et al. [2] in Table 2. Atomic coordinates are given in Table
3, rotational constants in Table 4. |
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In Table 1, RMS is the
root mean square difference between calculated and experimental nqcc's
(percent of average of the magnitudes of the experimental nqcc's).
RSD
is the calibration residual standard deviation of the PBE1PBE/6-311++G(3df,3pd) model for
calculation of the nqcc's. |
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Table 1. Arsenic nqcc's in Arsabenzene (MHz). Calculation
was made on the B3P86/6-31G(3d,3p) ropt structure. |
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Calc. |
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Expt. [1] |
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75As |
Xaa |
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185.7 |
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186.4(1) |
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Xbb |
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46.1 |
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43.5(2) |
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Xcc |
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139.6 |
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142.9(2) |
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ETA * |
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0.503 |
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0.533(2) |
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RMS |
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2.5 (2.0 %) |
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RSD |
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3.5 (2.8 %) |
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* ETA = (Xbb
- Xcc)/Xaa = (Xxx - Xyy)/Xzz. |
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Note: Coupling constants calculated on the ED+MW structure are Xaa = - 180.0 MHz, Xbb = 51.9 MHz, and Xcc = 128.2 MHz. RMS = 10.4 MHz (8.4 %). |
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| Table 2. Arsabenzene. Molecular structure parameters, ropt and ED+MW [2] (Å
and degrees). |
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ropt |
ED+MW |
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As(1)C(2) |
1.8343 |
1.850(2) |
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C(2)C(3) |
1.3841 |
1.392(9) |
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C(3)C(4) |
1.3932 |
1.400(10) |
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C(2)H(2) |
1.0854 |
1.128(12) mean |
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C(3)H(3) |
1.0872 |
1.128(12) mean |
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C(4)H(4) |
1.0855 |
1.128(12) mean |
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C(6)As(1)C(2) |
97.20 |
97.0(3) |
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As(1)C(2)C(3) |
125.24 |
125.3(7) |
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C(2)C(3)C(4) |
124.38 |
123.9(13) |
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C(3)C(4)C(5) |
123.54 |
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As(1)C(2)H(2) |
117.79 |
117.4(8) |
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C(2)C(3)H(3) |
118.08 |
117.8(21) |
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| Table 3. Arsabenzene. Atomic coordinates, ropt. |
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a (Å) |
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b (Å) |
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As(1) |
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1.0197 |
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0 (sym) |
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C(2,6) |
- |
0.1933 |
± |
1.3759 |
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C(3,5) |
- |
1.5694 |
± |
1.2275 |
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C(4) |
- |
2.2284 |
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0 |
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H(2.6) |
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0.1923 |
± |
2.3905 |
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H(3,5) |
- |
2.1810 |
± |
2.1264 |
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H(4) |
- |
3.3139 |
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0 |
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| Table 4. Arsabenzene. Rotational Constants
(MHz). |
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Calc ropt |
Expt. [1] |
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A |
4943.6 |
4871.03(18) |
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B |
2315.8 |
2295.87(1) |
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C |
1577.0 |
1560.10(1) |
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[1] R.P.Lattimer, R.L.Kuczkowski, A.J.Ashe III, and A.L.Meinzer, J.Mol.Spectrosc. 57,428(1975). |
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[2] T.C.Wong and
L.S.Bartell, J.Mol.Struct. 44,169(1978); Landolt-Börnstein, V15,
eds. K.-H.Hellwege and A.M.Hellwege, Springer-Verlag, Berlin. |
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Pyridine |
AsD3 |
AsP |
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AsCl3 |
Vinylarsine |
AsH2 |
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Table of Contents
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Molecules/Arsenic |
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AsC5H5.html |
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Last
Modified 24 June 2006 |
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