CH3NC







 









Nitrogen


Nuclear Quadrupole Coupling Constants


in Methyl Isocyanide


 








 
 
  





 








 
Table 1.  14N nqcc 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. [2] for the structures.
 
Structure Type Calc. Xzz Expt. [1]
 
re (ab initio)   0.539  0.4894
ro   0.548
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 [2]
ro 1.1720 1.4223 1.0923 109.35 [2]
rs c 1.1699 1.4209 1.0937 109.37 [2]
rs 1.16616 1.42393 1.10146 109.1 [3]
rm(1) d 1.1683 1.4186 1.0951 109.27 [2]
rm(2) e 1.1708 1.4181 1.0988 108.91 [2]
ro f 1.1721 1.4222 1.0929 109.34 [2]
rm(1) g 1.1694 1.4221 1.0826 109.10 [2]
rm(2) h 1.1698 1.4306 1.0825 109.11 [2]
rm(1) i 1.1691 1.4211 1.0863 109.15 [2]
rm(2) j 1.1706 1.4208 1.0863 108.96 [2]
rz 1.1675 1.4259 1.0946 109.47 [4]
re k 1.1666 1.4259 1.0902 109.47 [2]



 








[1] S.G.Kukolich, J.Chem.Phys. 57,869(1972).
[2] L.Margulès, J.Demaison, and H.D.Rudolph, J.Mol.Struct. 599,23 (2001).
[3] C.C.Costain, J.Chem.Phys. 29,864(1958).
[4] 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
 

 








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Molecules/Nitrogen
 

 













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Last Modified 4 Oct 2003