HNO





 








 








Nitrogen

Nuclear Quadrupole Coupling Constants


in Nitroxyl


 








 








 








   







Table 1.  14N nqcc's in HNO (MHz).  Calculation was made on the ro structure of Dalby [2], and on the re structure of Bak et al [3].
   









Calc / ro
Calc / re
Expt. [1]
   







Xaa - 0.304 - 0.293
0.36(56)

Xbb - 5.372 - 5.416 - 5.46(30)

Xcc
5.676
5.709
5.10(26)

|Xab|
2.625
2.620



 







RMS
0.51 (14 %)
0.52 (15 %)



RSD
0.030 (1.3 %)
0.030 (1.3 %)



 








 








 








   







Table 2.  14N nqcc's in DNO (MHz).  Calculation was made on the ro structure of Dalby [2], and on the re structure of Bak et al [3].
   









Calc / ro
Calc / re
Expt. [4]
   







Xaa
0.073
0.079
1.03(40)

Xbb - 5.749 - 5.788 - 6.13(26)

Xcc
5.676
5.709
5.10(26)

|Xab|
2.199
2.195



 







RMS
0.68 (17 %)
0.68 (17 %)



RSD
0.030 (1.3 %)
0.030 (1.3 %)



 








 








 


Table 3.  HNO Molecular structure parameters (Ĺ and degrees).
 


 
 ro [2]  re [3]





HN 1.0628 1.0517

NO 1.2116 1.2086

HNO 108.58 108.27


 








 








[1] S.Saito and K.Takagi, J.Mol.Spectrosc. 47,99(1973).

[2] F.W.Dalby, Canadian J.Phys. 36,1336(1958).

[3] K.L.Bak, J.Gauss, P.Jřrgensen, J.Olsen, T.Helgator, and J.F.Stanton, J.Mol.Spectrosc. 114,6548(2001).

[4] K.Takagi and S.Saito, J.Mol.Spectrosc. 44,81(1972).

 








"The Case of the Weak N-X Bond: Ab Initio, Semi-Experimental, and Experimental Equilibrium Structures of XNO (X = H, F, Cl, OH) and FNO2"  J.Demaison, A.G.Császár, and A.Dehayem-Kamadjeu, J.Phys.Chem A, 110,13609(2006).

"Theoretical study of electric field gradients at nitrogen nuclei in HNO, CH3NO, and C2H3NO" R.Polák, and J.Fišer, Chem.Phys. 375,85(2010).

 








 








FNO ClNO BrNO


 








 








Table of Contents




Molecules/Nitrogen




 








 













HNO.html






Last Modified 24 March 2009