HCCCH(OH)CN





















 








Nitrogen


Nuclear Quadrupole Coupling Constants


in  2-Hydroxy-3-Butynenitrile


 








 








 








Calculation of the nitrogen nqcc tensor in 2-hydroxy-3-butynenitrile was made here on an approximate equilibrium molecular structure given by MP2/aug-cc-pVTZ optimization with empirically corrected equilibrium bond lengths. These tensors are given in Table 1.  Structure parameters are given in Table 2, 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.  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 efg's/nqcc's.


 








 








   







Table 1. Nitrogen nqcc tensors in 2-Hydroxy-3-Butynenitrile (MHz).
   










Calc.
Expt.

   







14N Xaa - 2.198




Xbb
0.349




Xcc
1.849




Xab
2.799




Xac
1.167





Xbc -
1.024




 







RSD
0.030 (1.3 %)



 







Xxx
2.415




Xyy
1.964




Xzz - 4.379




ETA - 0.103




Øz,CN
  0.08



 






   








 









 

Table 2.  2-Hydroxy-3-Butynenitrile  MP2/aug-cc-pVTZ molecular structure parameters (Å and degrees).  Approximate equilibrium bond lengths are given in parentheses.
   



 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 H,4,B4,3,A3,2,D2,0
 N,1,B5,2,A4,3,D3,0
 H,2,B6,3,A5,4,D4,0
 O,2,B7,7,A6,3,D5,0
 H,8,B8,2,A7,7,D6,0










 B1=1.47807948   (1.4779)
 B2=1.46429124   (1.4648)
 B3=1.21430011   (1.2036)
 B4=1.06253658
 B5=1.17125774   (1.1564)
 B6=1.09060778
 B7=1.41608863
 B8=0.96580453
 A1=109.68500429
 A2=178.29914881
 A3=179.54935389
 A4=178.76432027
 A5=109.51795514
 A6=105.34563936
 A7=107.83134871
 D1=-102.11265018
 D2=-162.06748814
 D3=118.01128718
 D4=139.85653695
 D5=121.8586961
 D6=-173.72788952





 








 


Table 3.  2-Hydroxy-3-Butynenitrile.  Rotational Constants (MHz).  ropt = MP2/aug-cc-pVTZ optimization with approximate equilibrium bond lengths.






Calc. ropt    Expt. [1]





A   5731.0 5756.892(46)

B   2894.4 2874.2429(40)

C   2043.6 2031.8990(50)


 








 








[1] H.Møllendal, S.Samdal, and J.-C.Guillemin, J.Phys.Chem. A 119,634(2015).


 








 








Table of Contents




Molecules/Nitrogen




 








 













HCCCHOHCN.html






Last Modified 13 Feb 2015