BrSCN


















 





 









Bromine and Nitrogen


Nuclear Quadrupole Coupling Constants


in Bromine Thiocyanate


 








 








 








Bromine nqcc tensors in BrSCN have been reported by Jemson et al. [1].  An "adjusted ro" structure was derived by Durig et al. [2].  Calculations of the bromine and nitrogen nqcc tensors were made here on this structure.  These are compared with the experimental Br nqcc's in Table 1.  N nqcc's, which were not determined experimentally, are given in Table 2.  Structure parameters are given in Table 3.

 








In Tables 1 and 2, subscripts a,b,c refer to the principal axes of the inertia tensor.   Subscripts x,y,z refer to the principal axes of the nqcc tensor.  The y-axis is chosen coincident with the c-axis.  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 (percent of average experimental nqcc).  RSD is the residual standard deviation of calibration of the computational model for calculation of the nqcc's.

 








 








   






Table 1.  Bromine nqcc's in BrSCN (MHz).

   








Calc.
Expt. [1]

 






79Br Xaa
403.28
402.62(77)


Xbb
- 18.45
- 18.21(39)

  Xcc -
 384.83
 -
 384.41(39)


|Xab|
482.03
478.41(23)

 







RMS
0.48 (0.18 %)




RSD
1.58 (0.39 %)



 







Xxx -
 333.72
 -
 330.44(26)


Xyy -
 384.83
 -
 384.41(39)


Xzz
718.55
714.85(63)


ETA
0.0711




Øz,a
33.19
33.12


Øa,SBr
33.95




Øz,SBr
  0.76



 






81Br Xaa
338.62
336.4(12)


Xbb
- 17.10
- 16.00(20)


Xcc -
 321.52
 -
 320.42(62)


|Xab|
401.98
397.74(38)

 







RMS
1.57 (0.70 %)




RSD
1.38 (0.40 %)



 







 








 








   






Table 2.  Nitrogen nqcc's in BrSCN (MHz).

   








Calc.
Expt.

 






14N in
 Xaa -
 0.813



79Br species
 Xbb
0.009



  Xcc
0.804




|Xab|
3.782



 







RSD
0.030 (1.3 %)



 







Xxx
3.402




Xyy
0.804




Xzz -
 4.206




ETA -
 0.618




Øz,a
41.90




Øa,CN
41.05




Øz,CN
  0.85



 






14N in Xaa -
 0.797



81Br species Xbb -
 0.007




Xcc
0.804




|Xab|
3.783



 







RSD
0.030 (1.3 %)



 







 








 








Table 3.  BrSCN Molecular Structure, ro [2] BrS = 2.197(5) Å





SC = 1.681(3) Å





CN = 1.158(3) Å





BrSC = 99.5(5)o





SCN = 174.7(5)o

 








 








[1] H.M.Jemson, W.Lewis-Bevan, and M.C.L.Gerry, Can.J.Chem. 65,2478(1987).

[2] J.R.Durig, C.Zheng, H.Deeb, J.Mol.Struct. 784,78(2006).

 








 








ClSCN





 








 








Table of Contents




Molecules/Bromine




Molecules/Nitrogen




 








 













BrSCN.html






Last Modified 22 Dec 2011