cyclic H2CNN
		Deuterium and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Diazirine
	In Tables 1 and 2, RMS is the root mean square difference between calculated and experimental diagonal nqcc.  RSD is the residual standard deviation of the calibration of the computional model for calculation of the nqcc's.
	Table 1.  Deuterium and Nitrogen nqcc's in D2CNN.  Calculation was made on the substitution structure of Varma et al. [1].     Calc. Expt. [1,2]      2H/kHz Xaa - 16.5 - 33(20)  [1] Xbb - 106.0 - 105(10) Xcc 122.6 138 Xab ± 87.9   RMS 13 (14 %) RSD 1.1 (0.9 %)   14N/MHz Xaa - 0.548 - 0.665(10)  [2] Xbb - 2.923 - 2.6949(61)   Xcc 3.471 3.3599(16) Xab ± 0.637   RMS 0.162 (7.2 %) RSD 0.030 (1.3 %)
	Table 2.  Deuterium and Nitrogen nqcc's in D2CNN.  Calculation was made on the ab initio equilibrium structure of Puzzarini et al. [3].     Calc. Expt. [1,2]      2H/kHz Xaa - 15.6 - 33(20)  [1] Xbb - 108.0 - 105(10) Xcc 123.9 138 Xab ± 122.1   RMS 13 (14 %) RSD 1.1 (0.9 %)   14N/MHz Xaa - 0.761 - 0.665(10)  [2] Xbb - 2.730 - 2.6949(61)   Xcc 3.491 3.3599(16) Xab ± 0.638   RMS 0.096 (4.3 %) RSD 0.030 (1.3 %)
	Table 3. Moleculat structure parameters (Å and degrees).   rs [1]   re [3] NN 1.2280 1.2262 CN 1.4813 1.4756 CH 1.0803 1.0769 NCN   48.98   49.11 HCH 120.54 119.92
	[1] U.P.Verma, K.Möller, J.Vogt, M.Winnewisser, and J.J.Christiansen, Can.J.Phys. 63,1173(1985).
	[2] M.Bogey, M.Winnewisser, and J.J.Christiansen, Can.J.Phys. 62,1198(1984).
	[3] C.Puzzarini, A.Gambi, and G.Cazzoli, J.Mol.Struct. 695-696,203(2004).
	K.Möller, J.Vogt, M.Winnewisser, J.J.Christiansen, Can.J.Phys. 62,1217(1984):  In H213CNN;  Xaa = -0.665 MHz, and Xbb = -2.695 MHz.
	Table of Contents
	Molecules/Deuterium
	Molecules/Nitrogen
						H2CN2.html
						Last Modified 7 Jan 2004