CCCN-
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Cyanoethynyl Anion
	Calculation of eQq for 14N in CCCN- was made on a structure derived by MP2/aug-cc-pVTZ optimization with approximate equilibrium ~re CC, C-C, and CN bond lengths.  Comparison with experimental eQq [1,2] is given in Table 1.  Structure parameters are shown in Table 2.
	Table 1. Nitrogen nqcc's in CCCN- (MHz).   Calc. Expt. [1,2]     14N eQq - 3.242 - 3.2483(72)  [1] - 3.248(5)  [2]
	Table 2.  Cyanoethynyl Anion.  Structure parameters (Å).   CC 1.2423 C-C 1.3690 CN 1.1674
	[1] T.Amano, J.Mol.Spectrosc. 259,16(2010).
	[2] M.C.McCarthy and P.Thaddeus, J.Chem.Phys. 129,054314(2008)
	CN Anion		HCCCN		CCCN Radical
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 30 Oct 2009