(CH3)3CCN





 









Nitrogen


Nuclear Quadrupole Coupling Constants


in t-Butyl Cyanide


 








 

 
 




Calculation of eQq for 14N in t-butyl cyanide was made here on structures ~re(1) =  MP2/6-311+G(d,p) optimization with empirically corrected approximate equilibrium bond lengths, and ~re(2) = MP2/aug-cc-pVTZ optimization with empirically corrected approximate equilibrium bond lengths.  Calculated andf experimental [1] eQq are compared in Table 1.  Structure parameters are given in Table 2.
 

 








   







Table 1. 14N eQq in (CH3)3CCN (MHz).
   








Calc/~re(1)
Calc/~re(2)
Expt. / Ref.
   





eQq - 4.186
- 4.185 - 4.2143(9)  [1]
- 4.221(15)  [2]
 


 








Table 2.  (CH3)3CCN Heavy atom structure parameters, ~re(1) and ~re(2) (Å and degrees).  Complete structures are given here in Z-matrix format.
 
~re(1) ~re(2)
NC(14) 1.1572 1.1571
C(14)C(2) 1.4680 1.4675
C(2)C(1,6,7) 1.5288 1.5292
C(14)C(2)C(1,6,7) 108.74 108.69

 
 

[1] Z.Kisiel, E.Białkowska-Jaworska, O.Desyatnyk, B.A.Pietrewicz, and L.Pszcółkowski, J.Mol.Spectrosc. 208,113(2001).
[2] E.Fliege, H.Dreizler, and A.P.Cox, Z.Naturforsch. 41a,1307(1986).
 
 

HCN FCN ClCN BrCN

CH3CN HCCCN CH2CHCN CH3CH2CN
C6H5CN CF3CN
 

 








Table of Contents



Molecules/Nitrogen
 

 













CH33CCN.html






Last Modified 29 Sept 10