CH3CCNC
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Propynyl Isocyanide
	The nitrogen nqcc in CH3CCNC and a substitution molecular structure were determined by Gripp et al. [1].
	Calculation was made here of the nitrogen nqcc on the substitution structure.  Calculated and experimental nqcc's are compared in Table 1.  Structure parameters are shown in Table 2.
	Table 1.  Nitrogen nqcc's in CH3CCNC (MHz).  Calculation was made on the substitution structure.   Calc. Expt. [1]     14N Xzz 0.875 0.878(2)
	Table 2.  CH3CCNC Molecular structure parameters, rs [1] (Å).   C(1)N(2) 1.175 N(2)C(3) 1.316 C(3)C(4) 1.206 C(4)C(5) 1.456 C(5)H 1.090 C(4)C(5)H 110.7
	[1] J.Gripp. A.Guarnieri, W.Stahl, and D.Lentz, J.Mol.Struct. 526,81(2000).
	HCCNC		CH3NC		CNCN		HNC
	CF3NC		(CH3)3CNC		CH3CH2NC		CH2CHNC
	C6H5NC		C6F5NC
	Table of Contents
	Molecules/Nitrogen
						CH3CCNC.html
						Last Modified 19 March 2006