CH3OC(=O)CN































 








Nitrogen


Nuclear Quadrupole Coupling Constants


in Methylcyanoformate


 








 








 








The microwave spectrum of methylcyanoformate was assigned by Durig et al. [1].  Quadrupole splitting, however, was unresolvable.  An re molecular structure was derived by Groner and Warren [2].


Calculation of the nitrogen nqcc tensor was made here on this re structure.  These calculated nqcc's are given in Table 1.  Structure parameters are given in Table 2.


 








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.  (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's in Methylcyanoformate (MHz).  Calculation was made on re structure.

   










Calc.
Expt.
   







14N Xaa - 4.258




Xbb
1.451




Xcc
2.807




|Xab|
1.566



 







RSD
0.030 (1.3 %)



 







Xxx
1.853




Xyy
2.807




Xzz - 4.660




ETA
0.205




z,a
14.38




a,CN
14.27




z,CN
  0.10



 






   








 









 


Table 2.  Methylcyanoformate, re [2] molecular structure parameters ( and degrees).  
   




NC(2)
1.1545(10)

C(2)C(3)
1.4807(86)

C(3)O(4)
1.1912(62)

C(3)O(5)
1.3192(45)

O(5)C(6)
1.4395(10)

C(6)H(7)

1.0807(35)

C(6)H(8,9)
1.1020(72)

C(3)C(2)N(1)
177.60(25)

O(5)C(3)O(4)
128.12(87)

C(6)O(5)C(3)
113.61(29)

H(7)C(6)O(5)
105.28(17)

H(8,9)C(6)O(5)
109.81(4)

H(8,9)C(6)O(5)H(9,8)
120.81(62)







 


















[1] J.R.Durig, P.Groner, and J.Lin, J.Chem.Phys. 96(11),8062(1992)


[2] P.Groner and R.D.Warren, J.Mol.Spectrosc. 599,323(2001).


 









 









CH3OC(=O)Cl HC(=O)CN
CH3C(=O)CN



 








 








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Molecules/Nitrogen




 








 













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Last Modified 29 Nov 2013