XCCCN, X = Cl, Br, I 





 

 









Chlorine, Bromine, Iodine, and Nitrogen


Nuclear Quadrupole Coupling Constants


in Halocyanoacetylene


 







 
Calculation was made of nitrogen, chlorine, bromine, and iodine nqcc's in the respective  halocyanoacetylenes on the substitution structures of Bjorvatten [1], and on the ab initio (CCSD(T)/cc-pVQZ + offset) equilibrium structures of Demaison et al. [2].
 

 








   







Table 1. Nitrogen and Chlorine nqcc's in ClCCCN (MHz).  Calculation was made on (a) rs and (b) re structures.
   






 




Calc.
Expt. [1]
   





14N Xzz - 4.295  (a)
- 4.282  (b)
 
35Cl Xzz - 79.72  (a) - 75(4)
- 79.69  (b)
 
37Cl Xzz - 62.83  (a) - 62(3)
- 62.81  (b)
 


 







 
   







Table 2. Nitrogen and Bromine nqcc's in BrCCCN (MHz).  Calculation was made on (a) rs and (b) re structures.
   






 




Calc.
Expt. [1]
   





14N Xzz - 4.315  (a)
- 4.286  (b)
 
79Br Xzz 666.89  (a) 660(6)
660.32  (b)
 
81Br Xzz 557.16  (a) 550(5)
551.68  (b)
 
   
 
   







Table 3. Nitrogen and Iodine nqcc's in ICCCN (MHz).  Calculation was made on (a) rs and (b) re structures.
   






 




Calc.
Expt. [1]
   





14N Xzz - 4.309  (a)
- 4.291  (b)
 
127I Xzz - 2277.8  (a) - 2310(10)
- 2262.6  (b)
 
 

 
Table 4.  XCCCN, X = Cl, Br, I.  Structure parameters, rs [1] and re [2] (Å).
  Cl   Br    I
rs [1] X-C 1.6245 1.7858 1.9846
C=C 1.2090 1.2041 1.2070
C-C 1.3690 1.3699 1.3702
C=N 1.1602 1.1593 1.1604
 
re [2] X-C 1.6242
1.7785 1.9788
C=C 1.2065 1.2081 1.2109
C-C 1.3740 1.3741 1.3742
C=N 1.1611 1.1613 1.1615

 

 








[1] T.Bjorvatten, J.Mol.Struct. 20,75(1974).
[2] J.Demaison, L.Margulès, and J.E.Boggs, Struct.Chem. 14,159(2003).
 
P.R.Varadwaj, Spectrochim. Acta A 65,874(2006).
P.R.Varadwaj and P.R.Bangal, J.Mol.Struct. THEOCHEM 730,23(2005).
 
 

HCCCN HCCCl HCCBr HCCI

FCCCN FCCCl FCCBr FCCI
 

 








Table of Contents



Molecules/Nitrogen
Molecules/Chlorine
Molecules/Bromine
Molecules/Iodine

 













XCCCN.html






Last Modified 10 Dec 2008