HCCCH2SeCN


 








Nitrogen


Nuclear Quadrupole Coupling Constants


in Propargyl Selenocyanate


 







 
 
Calculation of the nitrogen nqcc tensor in the antiperiplanar (ap) conformer of propargyl selenocyanate was made here on a molecular structure given by MP2/6-311+G(3df,3pd) optimization with ~re C-C, CC triple, and CN triple bond lengths.  These calculated nqcc's are given in Table 1, structure parameters in Table 2, and  rotational constants in Table 3.
 
In Table 1, 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.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the Cs plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's.
 
 
   







Table 1. Nitrogen nqcc's in ap Propargyl Selenocyanate, 80Se (MHz).
   










Calc.
Expt.
   






14N Xaa - 2.300
Xbb 1.106
Xcc 1.194
|Xab| 3.161
 
RSD 0.030 (1.3 %)
 
Xxx 2.993
Xyy 1.194
Xzz - 4.187
ETA - 0.430
Øz,a 30.84
Øa,CN 30.64
Øz,CN   0.20
 
   
 
 
Table 2.  ap Propargyl Selenocyanate.  MP2 molecular structure parameters (Å and degrees).  
   

HC(5) 1.0622
C(5)C(4) 1.2045
C(4)C(1) 1.4494
C(1)H(2,3) 1.0871
C(1)Se 1.9733
SeC(8) 1.8346
C(8)N 1.1606
C(1)C(4)C(5) 177.95
C(1)SeC(8)   94.82
SeC(8)N 179.90
HC(1)H 110.16
H(2,3)C(1)C(4) 111.91
 
 
Table 3.   ap Propargyl Selenocyanate, 80Se.  Rotational Constants (MHz).
MP2 Struct. Expt. [1]
A 7845.0 7859.4(76)
B 1298.3 1293.902(55)
C 1121.9 1119.017(55)
 
 
[1] H.Mollendal, R.Mokso, and J.-C.Guillemin, J.Phys.Chem. A 113,2821(2009).

 








 








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Molecules/Nitrogen
 

 













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Last Modified 9 Dec 2009