HCCCN
		Deuterium and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Cyanoacetylene
	Cyanoacetylene has been the subject of a number of spectroscopic studies.  Deuterium [1-4] and nitrogen [1-10] nqcc's have been measured, an equilibrium molecular structure has been determined [11].
	Calculation was made here on the equilibrium structure of the deuterium and nitrogen nqcc's.  These are compared with the experimental nqcc's in Table 1.  Molecular structure parameters are given in Table 2.
	Table 1. Deuterium and Nitrogen nqcc's in HCCCN (MHz).     Calc. Expt.     2H Xzz 0.2118 0.20343(52) [1]   0.2035(15) [2] 0.1982(46) [3] 0.2288(55) [4]   14N Xzz - 4.364 - 4.31924(1) [5] - 4.3180(1) [2]   - 4.3220(46) [3] - 4.3187(29) [6]   - 4.316(3) [4] - 4.3188(5) [7]
	The difference between calculated and experimental 2H nqcc's is 8.3 kHz (4.1%).  For 14N, the difference is 45 kHz (1.0%).  Spahn et al. [1] have shown that both these differences can be accounted for by vibrational average of the efg's.
	Table 2.  Structure parameters (Å). re [11] HC 1.0624 HCC 1.2058 CCN 1.3764 CN 1.1605
	[1] H.Spahn, H.S.P.Müller, T.F.Giesen, J.-U.Grabow, M.E.Harding, J.Gauss, and S.Schlemmer, Chem.Phys. 346,132(2008).
	[2] L.M.Tack and S.G.Kukolich, J.Chem.Phys. 78,6512(1983).
	[3] W.H.Stolze and D.H.Sutter,Z.Naturforsch. 39a,1092(1984).
	[4] E.Fliege, H.Dreizler, and B.Kleibömer, J.Mol.Struct. 97,225(1983).  E.Fliege, G.Bestmann, M.Andolfatto, and H.Dreizler, Z.Naturforsch. 36a,1126(1981).
	[5] R.L.DeLeon and J.S.Muenter, J.Chem.Phys. 82,1702(1985).
	[6] R.A.Creswell, G.Winnewisser, and M.C.L.Gerry, J.Mol.Spectrosc. 65,420(1977).
	[7] R.L.deZafra, Ap.J. 170,165(1971).
	[8] D.R.Johnson and F.Lovas, Ap.J. 169,617(1971).
	[9] J.K.Tyler and J.Sheridan, Trans. Faraday Soc. 59,2661(1963).
	[10] A.A.Westenberg and E.B.Wilson Jr., J.Am.Chem.Soc. 72,199 (1950).
	[11] P.Botschwina, M.Horn, S.Seeger, and J.Flügge, Mol.Phys. 78,191 (1993).
	HCCH		HCCF		HCCBr		HCCCH3
	HCC-CCH		FCCCl		HCCNC		HCCCF3
	FCCCN		HCN		FCN		ClCN
	BrCN		CNCN		NCCN		NCCP
	Table of Contents
	Molecules/Deuterium
	Molecules/Nitrogen
	Summary/Acetylenes  Deuterium nqcc's in DCC-X.
						HCCCN.html
						Last Modified 14 Jan 2008