CH3NC







 









Nitrogen


Nuclear Quadrupole Coupling Constants


in Methyl Isocyanide


 








 
 
  





 









 




Table 1.  14N eQq in CH3NC (MHz).

 




Calculation was made on each of the several molecular structures given in Table 2.  The c, d, ... , k are footnotes in Table 4 of Ref. [3] for the structures.

 




Structure Type
  Calc.
    Expt.

 




re (ab initio)
  0.539 0.4894 [1]

ro
  0.548 0.483(17) [2]

rs c   0.539


rs
  0.533


rm(1) d   0.525


rm(2) e   0.524


ro f   0.548


rm(1) g   0.530


rm(2) h   0.556


rm(1) i   0.529


rm(2) j   0.528


rz
  0.549


re k   0.545


 






 







   















Table 2. Structure parameters (Å and degrees).  Cm is methyl carbon.  Uncertainties, not shown here, are given in the references.
 







  CN  NCm  CmH NCmH Ref.
 





re (ab initio) 1.169 1.422 1.086 109.47 [3]
ro
1.1720 1.4223 1.0923 109.35 [3]
rs c 1.1699 1.4209 1.0937 109.37 [3]
rs
1.16616 1.42393 1.10146 109.1 [4]
rm(1) d 1.1683 1.4186 1.0951 109.27 [3]
rm(2) e 1.1708 1.4181 1.0988 108.91 [3]
ro f 1.1721 1.4222 1.0929 109.34 [3]
rm(1) g 1.1694 1.4221 1.0826 109.10 [3]
rm(2) h 1.1698 1.4306 1.0825 109.11 [3]
rm(1) i 1.1691 1.4211 1.0863 109.15 [3]
rm(2) j 1.1706 1.4208 1.0863 108.96 [3]
rz
1.1675 1.4259 1.0946 109.47 [5]
re k 1.1666 1.4259 1.0902 109.47 [3]






 








[1] S.G.Kukolich, J.Chem.Phys. 57,869(1972); Chem.Phys.Lett. 10,52(1971).

[2] M.K.Kemp, J.M.Pochan, and W.H.Flygare, J.Phys.Chem. 71,765 (1967).

[3] L.Margulès, J.Demaison, and H.D.Rudolph, J.Mol.Struct. 599,23 (2001).

[4] C.C.Costain, J.Chem.Phys. 29,864(1958).

[5] W.Mackenzie and J.L.Duncan, J.Mol.Struct. 95,245(1982).

 








D.C.McKean, J.L.Duncan, and M.W.Mackenzie, J.Mol.Struct. 42,77(1977): IR ro structure.

 








 








CF3NC HCCNC HNC CNCN

(CH3)3CNC




 








 








Table of Contents




Molecules/Nitrogen




 








 













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Last Modified 4 Oct 2003