HN(1)N(2)N(3)
 

 








Nitrogen

Nuclear Quadrupole Coupling Constants


in Hydrazoic Acid


 







 
 
   






Table 1.  Nitrogen nqcc's in H14N14N15N (MHz).  Calculation was made on the ro [1] and rs [2] structures.
   






14N(1) Calc. ro
Calc. rs
Expt. [3]
   





Xaa 4.642 4.609 4.727(5)
Xbb - 1.229 - 1.203 - 1.228(3)
Xcc - 3.412 - 3.406 - 3.499(3)
|Xab| 0.858 0.826
 
RMS 0.070 (2.2 %) 0.088 (2.8 %)
RSD 0.030 (1.3 %) 0.030 (1.3 %)
 
14N(2)
 
Xaa - 0.779 - 0.786 - 0.858(8)
Xbb 0.437 0.439 0.528
Xcc 0.341 0.347 0.330
|Xab| 0.535 0.535
 
RMS 0.070 (12 %) 0.066 (12 %)
RSD 0.030 (1.3 %) 0.030 (1.3 %)
 
 
 
   






Table 2.  Nitrogen nqcc's in H15N14N14N (MHz).  Calculation was made on the ro [1] and rs [2] structures.
   






14N(2) Calc. ro
Calc. rs
Expt. [3]
   





Xaa - 0.776 - 0.784 - 0.819(17)
Xbb 0.434 0.436 0.514
Xcc 0.341 0.347 0.305
|Xab| 0.538 0.538
 
RMS 0.056 (10 %) 0.055 (10 %)
RSD 0.030 (1.3 %) 0.030 (1.3 %)
 
14N(3)
 
Xaa - 1.162 - 1.163 - 1.224(14)
Xbb 2.621 2.634 2.611
Xcc - 1.459 - 1.471 - 1.387
|Xab| 0.078 0.109
 
RMS 0.055 (3.2 %) 0.062 (3.5 %)
RSD 0.030 (1.3 %) 0.030 (1.3 %)
 
 
 
Table 3. Molecular structure parameters (Å and degrees).
 
ro [1] rs [2]
HN(1) 1.015(5) 1.015(15)
N(1)N(2) 1.245(3) 1.243(5)
N(2)N(3) 1.134(3) 1.134(2)
HNN 109.2(5) 108.8(40)
NNN 171.8(5) 171.3(50)
 
 
[1] S.Shen and J.R.Durig, J.Mol.Struct. 661-662,49(2003).
[2] B.P.Winnewisser, J.Mol.Spectrosc. 82,220(1980).
[3] M.C.L.Gerry, N.Heineking, H.Mäder, and H.Dreizler, Z.Naturforsch. 44a,1079(1989).
 
Related ...
D.P.Chong, Chem.Phys.Lett. 175,525(1990).

 








 








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Molecules/Nitrogen
 

 













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Last Modified 5 April 2006