HCCNC
		Deuterium and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Isoyanoacetylene
	Deuterium and nitrogen nqcc's in HCCNC were measured by Krüger et al. [1].  An equilibrium structure was determined by Botschwina et al. [2], and a substitution structure by Krüger et al. [3].
	Calculation was made here of the deuterium and nitrogen nqcc's.  These are compared with the experimental values in Table 1.  The structure parameters, equilibrium and substitution, are compared in Table 2.
	Table 1. Deuterium and Nitrogen nqcc's in HCCNC (MHz). Calculation made on [a] the equilibrium structure [2], [b] the substitution structure [3].     Calc. Expt. [1]     2H Xzz 0.2151 [a] 0.2067(10)   0.2231 [b]   14N Xzz 0.947 [a] 0.9454(8) 0.954 [b]
	The difference between calculated [a] and experimental deuterium nqcc's is 8.4 kHz (4.1 %).  For nitrogen, the difference between calculated [a] and experimental is 1.6 kHz (0.2 %)
	Table 2.  Structure parameters (Å). re [2] rs [3] HC 1.0610 1.055 CC 1.2032 1.203 CN 1.3139 1.317 NC 1.1794 1.175
	[1] M.Krüger, W.Stahl, and H.Dreizler, J.Mol.Spectrosc. 158,298 (1992).
	[2] P.Botschwina, M.Horn, S.Seeger, and J.Flügge, Chem.Phys.Lett. 195,427(1992).
	[3] M.Krüger, H.Dreizler, D.Preugschat, and D.Lentz, Amgew.Chem. Int.Ed.Engl. 30, 1644(1991).
	HCCH		HCCF		HCCBr		HCCCH3
	HCC-CCH		FCCCl		HCCNC		HCCCF3
	CH3NC		CF3NC		CNCN		HNC
	Table of Contents
	Molecules/Deuterium
	Molecules/Nitrogen
	Summary/Acetylenes  Deuterium nqcc's in DCC-X.
						HCCNC.html
						Last Modified 30 May 2003