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. [5]
   





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. [5]
   





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.  Nitrogen nqcc's in H14N14N15N (MHz).  Calculation was made on the re structures [3,4].
   






14N(1) Calc. re [3]
Calc. re [4]
Expt. [5]
   





Xaa 4.645 4.614 4.727(5)
Xbb - 1.190 - 1.196 - 1.228(3)
Xcc - 3.454 - 3.418 - 3.499(3)
|Xab| 0.830 0.846
 
RMS 0.058 (1.8 %) 0.082 (2.6 %)
RSD 0.030 (1.3 %) 0.030 (1.3 %)
 
14N(2)
 
Xaa - 0.785 - 0.796 - 0.858(8)
Xbb 0.444 0.445 0.528
Xcc 0.341 0.351 0.330
|Xab| 0.530 0.536
 
RMS 0.064 (11 %) 0.061 (11 %)
RSD 0.030 (1.3 %) 0.030 (1.3 %)
 
 
 
   






Table 4.  Nitrogen nqcc's in H15N14N14N (MHz).  Calculation was made on the re structures [3,4].
   






14N(2) Calc. re [3]
Calc. re [4]
Expt. [5]
   





Xaa - 0.782 - 0.793 - 0.819(17)
Xbb 0.441 0.442 0.514
Xcc 0.341 0.351 0.305
|Xab| 0.534 0.539
 
RMS 0.052 (9.4 %) 0.052 (9.4 %)
RSD 0.030 (1.3 %) 0.030 (1.3 %)
 
14N(3)
 
Xaa - 1.163 - 1.211 - 1.224(14)
Xbb 2.648 2.636 2.611
Xcc - 1.485 - 1.425 - 1.387
|Xab| 0.106 0.094
 
RMS 0.070 (4.0 %) 0.027 (1.6 %)
RSD 0.030 (1.3 %) 0.030 (1.3 %)
 
 
 
Table 5. Molecular structure parameters (Å and degrees).
 
  ro [1]   rs [2]   re [3]   re [4]
HN(1) 1.015(5) 1.015(15) 1.0176 1.0162
N(1)N(2) 1.245(3) 1.243(5) 1.2477 1.2419
N(2)N(3) 1.134(3) 1.134(2) 1.1357 1.1302
HNN 109.2(5) 108.8(40) 108.06 109.136
NNN 171.8(5) 171.3(50) 171.43 171.481
 
 
[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.Rosenstock, P.Rosmus, E.-A.Reinsch, O.Treutler, S.Carter, and N.C.Handy, Mol.Phys. 93,853(1998)
[4] J.Demaison, L.Margulès, and J.E.Boggs, Chem.Phys. 260,65(2000).
[5] M.C.L.Gerry, N.Heineking, H.Mäder, and H.Dreizler, Z.Naturforsch. 44a,1079(1989).
 
R.Kewley, K.V.L.N.Sastry, and M.Winnewisser, J.Mol.Spectrosc. 12,387(1964).  For N(1), Xaa = 4.65(25) MHz.
D.P.Chong, Chem.Phys.Lett. 175,525(1990).  Ab initio calculation of the nqcc's.

 








 








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Last Modified 1 July 2008