CHFClCN

 
 
 

 




 

Chlorine and Nitrogen


Nuclear Quadrupole Coupling Constants

in Chlorofluoroacetonitrile


 







 
 
Calculation of the chlorine and nitrogen nqcc tensors in chlorofluoroacetonitrile was made on a structure derived as discussed below.   These calculated nqcc tensors are given in Tables 1 - 4.  Structure parameters are given in Table 5, atomic coordinates in Table 6, and rotational constants in Table 7.
 
In Tables 1 - 4, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
RSD is the residual standard deviation of calibration of the model for calculation of the nqcc's.
Algebraic signs of the the off-diagonal components of the nqcc tensors correspond to molecular a,b,c coordinates given below in Table 6.
 
 
   







Table 1.  35Cl nqcc's in CHFClCN (MHz).
   










Calc.
Expt.
   






35Cl Xaa - 29.80
Xbb - 0.55
Xcc 30.35
Xab 50.88
Xac 27.77
Xbc - 17.09
 
RSD 0.49 (1.1 %)
 
Xxx 35.79
Xyy 42.07
Xzz - 77.86
ETA 0.081
Øz,CCl 1.42
 
 
 
   







Table 2.  37Cl nqcc's CHFClCN (MHz).
   










Calc.
Expt.
   






37Cl Xaa - 25.11
Xbb   1.11
Xcc 24.00
Xab 39.65
Xac 22.04
Xbc - 12.97
 
RSD 0.44 (1.1 %)
 
Xxx 28.20
Xyy 33.16
Xzz - 61.36
ETA 0.081
Øz,CCl 1.42
 
 
 
   







Table 3.  14N nqcc's in CHF35ClCN (MHz).
   










Calc.
Expt.
   






14N Xaa - 3.011
Xbb 1.094
Xcc 1.917
Xab - 2.548
Xac - 1.181
Xbc - 0.803
 
RSD 0.030 (1.3 %)
 
Xxx 2.056
Xyy 2.484
Xzz - 4.540
ETA 0.094
Øz,CN 0.31
 
 
 
   







Table 4.  14N nqcc's in CHF37ClCN (MHz).
   










Calc.
Expt.
   






14N Xaa - 2.906
Xbb 0.990
Xcc 1.916
Xab - 2.627
Xac - 1.168
Xbc - 0.828
 
RSD 0.030 (1.3 %)
 
 
 
Molecular Structure
The molecular structure ~ re, is that obtained by MP2/aug-cc-pVTZ(G03) optimization with empirical corrections of the optimized CF, CCl, C-C, and CN bond lengths.  These optimized bond lengths are respectively 1.3623, 1.7662, 1.4648, and 1.1708 Å.  Corrected bond lengths are respectively 1.3558, 1.7630, 1.4652, and 1.1561 Å.  The CH bond length and interatomic angles are those given by optimization.  The method is discussed in detail here.
 
 
Table 5.  Chlorofluoroacetonitrile.  Structure parameters, ~ re (Å and degrees).  Z-Matrix
 

CH 1.0867
CF 1.3558
CCl 1.7630
C-C 1.4652
CN 1.1561
ClCH 107.69
ClCF 109.86
C-CCl 109.78
  C-CN 178.57
 
 
Table 6.  Chlorofluoroacetonitrile.  Atomic coordinates, ~ re.  Normal species.
 
a (Å) b (Å) c (Å)
Cl 1.3210 - 0.6450 - 0.0659
C - 0.0109 0.3954 0.4358
C - 1.2886 - 0.2353 0.0945
N - 2.3042 - 0.7321 - 0.1470
H 0.0743 0.5467 1.5085
F 0.0838 1.5967 - 0.1854
 
 
Table 7.  Chlorofluoroacetonitrile.  Rotational constants (MHz).  Normal species.
 
Calc. ~ re    Expt.
A 6387.4
B 3134.6
C 2209.1
 

 







CH3CN CH2FCN CHF2CN CF3CN

CH2ClCN CH3Cl CH2FCl CHF2Cl
CF3Cl CHFCl2
 

 








Table of Contents



Molecules/Chlorine
Molecules/Nitrogen
 

 













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Last Modified 11 Nov 2006