NC-CC-NC
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in 2-Isocyano-3-propynenitrile
	Nitrogen nqcc's in HCCNC were calculated on an equilibrium structure determined by Bartel et al. [2].  These are given in Table 1.  Structure parameters are given in Table 2.
	Table 1.  Nitrogen nqcc's in NC-CC-NC (MHz).  N(1) is cyano nitrogen, N(5) isocyano.     Calc. Expt.     14N(1) eQq - 4.416   14N(5) eQq 1.042
	Table 2.  NC-CC-NC Structure parameters (Å). re [1] N(1)C(2) 1.1611 C(2)C(3) 1.3712 C(3)C(4) 1.2074 C(4)N(5) 1.4050 N(5)C(6) 1.1819
	[1] C.Bartel, P.Botschwina, H.Bürger, A.Guarnieri, Ä.Heyl, A.Huckauf, D.Lentz, T.Merzliak, and E.B.Mkadmi, Angew.Chem. Int.Ed. 37,2879(1998).
	H-CC-CN		F-CC-CN		H-CC-NC		F-CC-NC
	Table of Contents
	Molecules/Nitrogen
						NCCCNC.html
						Last Modified 8 Dec 2011