2-Chloronaphthalene


 
 
 
 

 









Chlorine


Nuclear Quadrupole Coupling Constants


in 2-Chloronaphthalene


 







 
 
Complete Cl nqcc tensors in 2-chloronaphthalene were determined by Plusquellic et al. [1].
 
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.
 
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.
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.

 







 
   







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.
   








Calc (1)
Calc (2)
Expt. [1]
   






Xaa - 65.07 - 64.63 - 64.158(5)
Xbb 32.00 31.91 31.279(5)
Xcc 33.06 32.72 32.880
|Xab| 27.31 27.17 26.86(2)
 
RMS 0.68 (1.6 %) 0.46 (1.1 %)
RSD 0.49 (1.1 %) 0.49 (1.1 %)
 
Xxx 39.16 39.03 38.318(5)
Xyy 33.06 32.72 32.880
Xzz - 72.22 - 71.75 - 71.198(5)
ETA - 0.0844 - 0.0879 - 0.07638(5)
Øz,a 14.68 14.69 14.69(1)
Øa,CCl 14.77 14.78
Øz,CCl   0.09   0.09
 
 
 
   







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.
   








Calc (1)
Calc (2)
Expt. [1]
   






Xaa - 51.44 - 51.10 - 50.716(8)
Xbb 25.38 25.31 24.80(3)
Xcc 26.06 25.79 25.91
|Xab| 21.23 21.12 20.86(5)
 
RMS 0.55 (1.6 %) 0.38 (1.1 %)
RSD 0.44 (1.1 %) 0.44 (1.1 %)
 
Xxx 30.86 30.76 30.18(3)
Xyy 26.06 25.79 25.91
Xzz - 56.92 - 56.55 - 56.095(8)
ETA - 0.0844 - 0.0879 - 0.0761(3)
Øz,a 14.46 14.47 14.46(1)
Øa,CCl 14.55 14.56
Øz,CCl   0.09   0.09
 
 
 
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.
 
Atomic Numbering (Click on ropt(1) ropt(2)
image to enlarge)
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
 
 
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.
 
ropt(1) ropt(2) Expt [1]
A 2742.3 2750.3 2731.9361(1)
B   581.4   583.9   581.67545(3)
C   479.7   481.6   479.65183(3)
 
 
 

[1] D.F.Plusquellic, S.R.Davis, and F.Jahanmir, J.Chem.Phys. 115(1),226(2001).

 







 

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Last Modified 15 March 2009