HON=O
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Nitrous Acid
	Nitrogen nqcc's and substitution molecular structures were determined by Cox et al. [1] for both cis and trans conformers of nitrous acid.
	Calculation was made of the nitrogen nqcc's in these conformers on the rs structures.  Calculated and experimental nqcc's are compared in Tables 1 and 2.  Structure parameters are given in Table 3,
		cis-HON=O				trans-HON=O
	In Tables 1 and 2, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.
	RMS is the root mean square differene between calculated and experimental nqcc's (percent of average experimental nqcc).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.
	Table 1.  Nitrogen nqcc's in cis-HON=O (MHz).  Calculation was made on rs structure.   Calc. Expt. [1]     14N Xaa 2.091 2.05(8) Xbb - 5.928 - 5.83(7) Xcc 3.837 3.78(7) Xab 1.634   RMS 0.070 (1.8 %) RSD 0.030 (1.3 %)     Xxx 2.413 Xyy 3.837 Xzz - 6.250 ETA 0.228 Øz,a 101.11 Øa,bi*   83.78 Øz,bi*   17.33
	* "bi" is bisector of ON=O angle.
	Table 2.  Nitrogen nqcc's in trans-HON=O (MHz).  Calculation was made on rs structure.   Calc. Expt. [1]     14N Xaa 1.796 1.73(7) Xbb - 5.341 - 5.28(6) Xcc 3.545 3.55(6) Xab 2.147   RMS 0.052 (1.5 %) RSD 0.030 (1.3 %)     Xxx 2.392 Xyy 3.545 Xzz - 5.937 ETA 0.194 Øz,a 74.48 Øa,bi* 94.46 Øz,bi* 19.98
	* "bi" is bisector of ON=O angle.
	Table 3.  Nitrous Acid.  Structure Parameters [1] (Â and degrees).    cis trans HO 0.982 0.958 ON 1.392 1.432 N=O 1.185 1.170 HON 104.0 102.1 ON=O 113.6 110.7
	[1] A.P.Cox, A.H.Brittain, and D.J.Finnigan, Trans. Faraday Soc. 67,2179(1971).
	Methy Nitrite		Ethyl Nitrite		tert-Butyl Nitrite
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	Molecules/Nitrogen
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						Last Modified 3 Jan 2016