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2-Chloronaphthalene
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in 2-Chloronaphthalene |
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Complete Cl nqcc tensors in 2-chloronaphthalene were determined by Plusquellic et al. [1]. |
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The nqcc tensors were calculated here on ropt molecular structures given by B3P86/6-31G(d,p) and B3P86/6-31G(3d,3p) optimizations. These calculated nqcc's
are compared with the experimental values in Tables 1 and 2. Structure parameters
and rotational constants are given in Tables 3 and 4, respectively. |
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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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RMS is the root mean
square difference between calculated and experimental nqcc's
(percentage of the average of the magnitudes of the experimental
diagonal nqcc's). RSD is the calibration residual standard
deviation for the B1LYP/TZV(3df,2p) model for calculation of the
nqcc's, which may be taken as an estimate of the uncertainty in the
calculated nqcc's. |
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Table 1. 35Cl
nqcc tensors in 2-Chloronaphthalene (MHz). Calculation was made on (1) the B3P86/6-31G(d,p) ropt structure, and (2) the B3P86/6-31G(3d,3p) ropt structure. |
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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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65.07 |
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64.63 |
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64.158(5) |
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Xbb |
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32.00 |
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31.91 |
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31.279(5) |
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Xcc |
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33.06 |
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32.72 |
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32.880 |
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|Xab| |
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27.31 |
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27.17 |
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26.86(2) |
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RMS |
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0.68 (1.6 %) |
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0.46 (1.1 %) |
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RSD |
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0.49 (1.1 %) |
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0.49 (1.1 %) |
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Xxx |
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39.16 |
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39.03 |
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38.318(5) |
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Xyy |
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33.06 |
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32.72 |
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32.880 |
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Xzz |
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72.22 |
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71.75 |
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71.198(5) |
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ETA |
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0.0844 |
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0.0879 |
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0.07638(5) |
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Øz,a |
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14.68 |
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14.69 |
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14.69(1) |
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Øa,CCl |
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14.77 |
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14.78 |
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Øz,CCl |
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0.09 |
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0.09 |
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Table 2. 37Cl
nqcc tensors in 2-Chloronaphthalene (MHz). Calculation was made on (1) the B3P86/6-31G(d,p) ropt structure, and (2) the B3P86/6-31G(3d,3p) ropt structure. |
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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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51.44 |
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51.10 |
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50.716(8) |
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Xbb |
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25.38 |
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25.31 |
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24.80(3) |
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Xcc |
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26.06 |
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25.79 |
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25.91 |
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|Xab| |
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21.23 |
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21.12 |
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20.86(5) |
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RMS |
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0.55 (1.6 %) |
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0.38 (1.1 %) |
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RSD |
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0.44 (1.1 %) |
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0.44 (1.1 %) |
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Xxx |
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30.86 |
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30.76 |
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30.18(3) |
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Xyy |
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26.06 |
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25.79 |
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25.91 |
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Xzz |
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56.92 |
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56.55 |
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56.095(8) |
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ETA |
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0.0844 |
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0.0879 |
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0.0761(3) |
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Øz,a |
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14.46 |
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14.47 |
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14.46(1) |
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Øa,CCl |
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14.55 |
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14.56 |
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Øz,CCl |
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0.09 |
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0.09 |
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| Table 3. 2-Chloronaphthalene. Selected molecular structure parameters, ropt(1) = B3P86/6-31G(d,p) optimization and ropt(2) = B3P86/6-31G(3d,3p) optimization (Å and degrees). Complete structures are given here in Z-matrix format. |
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| Atomic Numbering (Click on |
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ropt(1) |
ropt(2) |
| image to enlarge) |
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C(14)Cl |
1.7449 |
1.7365 |
| C(11)C(14) |
1.3715 |
1.3695 |
| C(14)C(15) |
1.4117 |
1.4100 |
| C(11)C(14)C(15) |
121.65 |
121.68 |
| C(11)C(14)Cl |
119.87 |
119.87 |
| C(15)C(14)Cl |
118.48 |
118.45 |
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| Table 4. 2-Chloronaphthalene. Rotational constants, 35Cl species (MHz). ropt(1) = B3P86/6-31G(d,p) optimization and ropt(2) = B3P86/6-31G(3d,3p) optimization. |
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ropt(1) |
ropt(2) |
Expt [1] |
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A |
2742.3 |
2750.3 |
2731.9361(1) |
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B |
581.4 |
583.9 |
581.67545(3) |
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C |
479.7 |
481.6 |
479.65183(3) |
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[1] D.F.Plusquellic, S.R.Davis, and F.Jahanmir, J.Chem.Phys. 115(1),226(2001). |
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Chlorobenzene |
1,2-Dichlorobenzene |
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1,3-Dichlorobenzene |
1,4-Dichlorobenzene |
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Table of Contents |
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Molecules/Chlorine |
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2ClNaphthalene.html |
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Last
Modified 15 March 2009 |
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