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C6H11I
axial
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Iodine |
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Nuclear
Quadrupole Coupling Constants |
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in
axial
Cyclohexyl Iodide
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127I nqcc's in cyclohexyl
iodide were determined by Damiani et
al. [1].
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Calculation of the 127I
nqcc tensor was made here on molecular
structures
given by MP2/6-311+G(d,p),
MP2/6-311+G(2d,p), and MP2/6-311+G(3d,3p)
optimizations. These calculated nqcc's are compared with the
experimental values
in Tables 1 - 3. Structure
parameters are given in Table 4, rotational constants in Table 5. |
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In Tables 1 - 3, subscripts a,b,c
refer to the principal axes of the inertia tensor; x,y,z to the
principal axes of the nqcc tensor. 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 diagonal nqcc's (percent
of average of absolute experimental nqcc's). RSD is the
calibration residual
standard deviation of
the B1LYP/6-311G(df,p) model for calculation of the nqcc's, which may
be taken as an estimate of the uncertainty in the calculated nqcc's
(inaccuracies in molecular structures notwithstanding). |
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Table 1. 127I
nqcc's in axial Cyclohexyl Iodide (MHz). Calculation was made on
the
MP2/6-311+G(d,p) optimized molecular structure. |
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Calc |
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Expt [1] |
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127I |
Xaa |
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- 978.5 |
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852(12) |
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Xbb |
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850.6 |
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822(6) |
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Xcc |
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127.9 |
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30(18) |
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|Xac| |
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1183.6 |
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RMS |
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92. (16 %) |
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RSD |
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15.2 (1.23 %) |
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Xxx |
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881.2 |
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Xyy |
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850.6 |
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Xzz |
- |
1731.8 |
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ETA |
- |
0.0177 |
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Øz,a |
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32.48 |
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Øa,CI |
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33.70 |
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Øz,CI |
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1.22 |
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Table 2. 127I
nqcc's in axial Cyclohexyl Iodide (MHz). Calculation was made on
the
MP2/6-311+G(2d,p) optimized molecular structure. |
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Calc |
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Expt [1] |
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127I |
Xaa |
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- 959.2 |
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852(12) |
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Xbb |
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843.7 |
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822(6) |
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Xcc |
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115.5 |
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30(18) |
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|Xac| |
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1183.1 |
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RMS |
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80. (14 %) |
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RSD |
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15.2 (1.23 %) |
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Xxx |
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877.6 |
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Xyy |
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843.7 |
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Xzz |
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1721.2 |
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ETA |
- |
0.0197 |
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Øz,a |
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32.79 |
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Øa,CI |
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34.01 |
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Øz,CI |
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1.23 |
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Table 3. 127I
nqcc's in axial Cyclohexyl Iodide (MHz). Calculation was made on
the
MP2/6-311+G(3d,3p) optimized molecular structure. |
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Calc |
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Expt [1] |
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127I |
Xaa |
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- 948.4 |
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852(12) |
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Xbb |
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841.8 |
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822(6) |
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Xcc |
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106.5 |
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30(18) |
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|Xac| |
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1186.2 |
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RMS |
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72. (13 %) |
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RSD |
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15.2 (1.23 %) |
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Xxx |
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877.3 |
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Xyy |
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843.7 |
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Xzz |
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1719.1 |
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ETA |
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0.0206 |
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Øz,a |
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33.01 |
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Øa,CI |
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34.18 |
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Øz,CI |
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1.16 |
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| Table 4.
Cyclohexyl Iodide. Selected structure
parameters (Å and
degrees). Complete structures are given here in Z-matrix representation. |
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| Point Group CS |
MP2/6-311+G(d,p) ropt |
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IC(3) |
2.1928 |
| C(3)C(2) |
1.5281 |
| C(2)C(1) |
1.5300 |
| C(1)C(6) |
1.5319 |
| C(2,4)C(3)I |
110.83 |
| C(2)C(3)C(4) |
111.70 |
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| IC(3) |
2.1657 |
| C(3)C(2) |
1.5235 |
| C(2)C(1) |
1.5268 |
| C(1)C(6) |
1.5289 |
| C(2,4)C(3)I |
110.93 |
| C(2)C(3)C(4) |
111.58 |
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MP2/6-311+G(3d,3p) ropt |
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IC(3) |
2.1821 |
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C(3)C(2) |
1.5234 |
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C(2)C(1) |
1.5265 |
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C(1)C(6) |
1.5287 |
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C(2,4)C(3)I |
110.40 |
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C(2)C(3)C(4) |
111.74 |
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| Table 5.
Cyclohexyl Iodide. Rotational constants
(MHz). |
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ropt (1) =
MP2/6-311+G(d,p) opt |
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ropt
(2) = MP2/6-311+G(2d,p)
opt |
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ropt (3)
= MP2/6-311+G(3d,3p)
opt |
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ropt (1) |
ropt (2) |
ropt (3) |
Expt [1] |
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A
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3016.62 |
3030.82 |
3018.12 |
3007.1(4) |
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B |
880.64 |
896.36 |
898.36 |
888.921(3) |
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C |
826.97 |
841.26 |
844.30 |
834.126(2) |
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[1] D.Damiani, F.Scappini,
W.Caminati, and G.Corbelli, J.Mol.Spectrosc. 100,36(1983). |
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Cyclohexyl
Iodide equatorial |
Cyclohexyl
Chloride axial |
t-CF3CH2CH2I |
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Cyclohexyl
Chloride equatorial |
Cyclohexyl
Bromide equatorial |
t-CF3CF2CH2I |
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Cyclohexyl
Bromide axial |
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Table of Contents |
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Molecules/Iodine |
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C6H11I_ax.html |
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Last
Modified 6 Dec 2009 |
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