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C6H11I
equatorial
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Iodine |
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Nuclear
Quadrupole Coupling Constants |
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in
equatorial 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 equatorial 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 |
- |
1624.7 |
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1589(6) |
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Xbb |
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874.1 |
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865(5) |
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Xcc |
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750.5 |
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724(11) |
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|Xac| |
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530.4 |
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RMS |
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26. (2.5 %) |
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RSD |
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15.2 (1.23 %) |
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Xxx |
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863.6 |
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Xyy |
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874.1 |
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Xzz |
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1737.8 |
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ETA |
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0.0061 |
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Øz,a |
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12.03 |
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Øa,CI |
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11.42 |
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Øz,CI |
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0.62 |
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Table 2. 127I
nqcc's in equatorial 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 |
- |
1618.1 |
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1589(6) |
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Xbb |
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869.2 |
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865(5) |
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Xcc |
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748.8 |
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724(11) |
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|Xac| |
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518.1 |
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RMS |
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22. (2.1 %)
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RSD |
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15.2 (1.23 %) |
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Xxx |
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857.3 |
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Xyy |
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869.2 |
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Xzz |
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1726.5 |
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ETA |
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0.0069 |
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Øz,a |
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11.82 |
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Øa,CI |
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11.25 |
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Øz,CI |
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0.57 |
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Table 3. 127I
nqcc's in equatorial 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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1607.17 |
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1589(6) |
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Xbb |
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868.47 |
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865(5) |
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Xcc |
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738.70 |
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724(11) |
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|Xac| |
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538.81 |
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RMS |
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14. (1.3 %) |
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RSD |
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15.2 (1.23 %) |
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Xxx |
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856.5 |
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Xyy |
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868.5 |
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Xzz |
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1725.0 |
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ETA |
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0.0069 |
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Øz,a |
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12.34 |
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Øa,CI |
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11.63 |
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Øz,CI |
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0.71 |
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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(6) |
2.1822 |
| C(6)C(5) |
1.5252 |
| C(5)C(4) |
1.5356 |
| C(4)C(3) |
1.5306 |
| C(1,5)C(6)I |
110.40 |
| C(1)C(6)C(5) |
112.02 |
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| MP2/6-311+G(2d,p) ropt |
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| IC(6) |
2.1547 |
| C(6)C(5) |
1.5203 |
| C(5)C(4) |
1.5316 |
| C(4)C(3) |
1.5272 |
| C(1,5)C(6)I |
110.68 |
| C(1)C(6)C(5) |
111.83 |
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MP2/6-311+G(3d,3p) ropt |
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IC(6) |
2.1697 |
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C(6)C(5) |
1.5209 |
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C(5)C(4) |
1.5319 |
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C(4)C(3) |
1.5274 |
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C(1,5)C(6)I |
110.17 |
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C(1)C(6)C(5) |
111.83 |
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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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4286.03 |
4316.42 |
4311.90 |
4274.9(7) |
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B |
671.78 |
680.67 |
678.66 |
677.762(2) |
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C |
602.79 |
610.30 |
608.78 |
607.340(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 axial |
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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