CHBrFCN





 




 
 


Bromine and Nitrogen


Nuclear Quadrupole Coupling Constants

in Bromofluoroacetonitrile


 







 
 
The complete nqcc tensors for bromine and nitrogen in bromofluoroacetonitrile have been determined by Grubbs et al. [1].  Calculation was made here of the nqcc tensors on a molecular structure given by MP2/aug-cc-pVTZ optimization with ~re bond lengths for C-C, CN, CF, and CBr.  Calculated and experimental nqcc tensors are compared in Tables 1 - 4.  Structure parameters are given in Table 5, rotational constants in Table 6.
 
In Tables 1 - 4, 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.
RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the model for calculation of the nqcc's.
 
 
 
   







Table 1.  79Br nqcc's in CHBrFCN (MHz).  
   









Calc.
Expt. [1]
   





79Br Xaa 436.08 427.6335(53)
Xbb - 179.06 - 175.5139(72)
Xcc - 257.02 - 252.1196(49)
|Xab| 300.90 302.285(66)
|Xac| 215.07 216.12(10)
|Xbc|   67.17   69.088(64)
 
RMS 6.00 (2.0 %)
RSD 1.58 (0.39 %)
 
Xxx - 327.78 - 325.210(84)
Xyy - 288.74 - 287.012(65)
Xzz 616.52 612.223(64)
ETA - 0.0633 - 0.0624(2)
Øz,CBr 1.47
 

 
* The algebraic sign of the product XabXacXbc is positive.
 
 
   







Table 2.  14N nqcc's in CH79BrFCN (MHz).  
   









Calc.
Expt. [1]
   





14N Xaa - 1.456 - 1.4144(61)
Xbb - 0.453 - 0.4795(76)
Xcc 1.910 1.8939(45)
|Xab| 3.183 * 3.17(11)
|Xac| 0.926 0.95(22)
|Xbc| 1.160 1.15(17)
 
RMS 0.030 (2.4 %)
RSD 0.030 (1.3 %)
 
Xxx 1.981
Xyy 2.528
Xzz - 4.509
ETA 0.121
Øz,CN 0.27
 
 
* The algebraic sign of the product XabXacXbc is negative.
 
 
   







Table 3.  81Br nqcc's in CHBrFCN (MHz).  
   









Calc.
Expt. [1]
   





81Br Xaa 365.92 358.8494(58)
Xbb - 151.08 - 148.1170(79)
Xcc - 214.84 - 210.7324(54)
|Xab| 249.90 * 250.975(67)
|Xac| 179.67 180.26(10)
|Xbc|   55.51   57.54(35)
 
RMS 5.02 (2.1 %)
RSD 1.38 (0.40 %)
 
Xxx - 273.85 - 271.15(27)
Xyy - 241.24 - 240.21(32)
Xzz 515.09 511.356(90)
ETA - 0.0633
Øz,CBr 1.47
 
 
* The algebraic sign of the product XabXacXbc is positive.
 
 
   







Table 4.  14N nqcc's in CH81BrFCN (MHz).  
   









Calc.
Expt. [1]
   





14N Xaa - 1.437 - 1.3904(64)
Xbb - 0.473 - 0.5039(79)
Xcc 1.910 1.8943(47)
|Xab| 3.186 3.28(12)
|Xac| 0.923 0.63(21)
|Xbc| 1.163 1.33(47)
 
RMS 0.033 (2.6 %)
RSD 0.030 (1.3 %)
 
Xxx 1.981
Xyy 2.528
Xzz - 4.509
ETA 0.121
Øz,CN 0.27
 
 
* The algebraic sign of the product XabXacXbc is negative.
 
 
 
Table 5.  Bromofluoroacetonitrile.  Selected structure parameters (Å and degrees).   MP2/aug-cc-pVTZ optimized structure with ~re C-C, CN, CF, and CBr bond lengths.  The ropt and ~re structures are given here in Z-matrix format.
 

C-C 1.4607
CN 1.1564
CBr 1.9309
CF 1.3562
CH 1.0859
BrC-C 109.58
HC-C 111.19
FC-C 109.95
C-CN 178.38
BrCF 109.97
BrCH 106.96
HCF 109.14

 
 
Table 6.  CH79BrFCN.  Rotational constants (MHz).  
 
Calc.     Expt. [1]
A 5649.96 5624.08166(96)
B 2093.64 2093.02793(24)
C 1585.24 1581.79946(20)
 
 
[1] G.S.Grubbs II, B.E.Long, R.A.Powoski, and S.A.Cooke, J.Mol.Spectrosc. 258,1(2009).

 







 
CHFClCN CF2BrCl CH2ClCN CH2BrCN
CHF2CN CH2FCN CH2BrCl CHF2Br
 

 








Table of Contents




Molecules/Nitrogen



Molecules/Bromine
 

 













CHBrFCN.html






Last Modified 21 Sept 2009