CH3CCCl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Chloromethylacetylene
			(1-Chloropropyne)
	Calculation of Cl nqcc's in CH3CCCl was made on an ro structure derived by Costain [1], an rz structure derived by Cox et al. [2], and on an approximate re structure derived here by MP2/aug-cc-pVTZ optimization with empirically corrected bond lengths.  Calculated and experimental [1,2] nqcc's are compared in Table 1.  Structure parameters are given in Table 2.
	Table 1.  Chlorine nqcc's in CH3CCCl (MHz).  Calculation was made on ro, rz and approximate re structures.   Calc /ro Calc /rz Calc /re Expt. [1,2]     eQq(35Cl) - 79.43 - 80.04 - 79.66 - 79.6(1)  [1] - 79.72(4)  [2]   eQq(37Cl) - 62.60 - 63.08 - 62.78 - 62.6(1)  [1]
	Table 2.  CH3CCCl Molecular structure parameters (Å and degrees).  ro [1]   rz [2]    re CCl 1.6371 1.643(2) 1.6394 CC 1.2069 1.201(2) 1.2045 C-C 1.4584 1.461(1) 1.4582 CH 1.1170 1.103(5) 1.0890 CCH 110.77º 110.66º HCH 108.4(2)o
	[1] C.C.Costain, J.Chem.Phys. 23,2037(1955).
	[2] A.P.Cox, M.C.Ellis, and T.Perrett, J.Chem.Soc. Faraday Trans. 88,2611(1992).
	HCCCl		FCCCl		ClCCI
	ClCCBr		ClCCCl		CF3CCCl
	Table of Contents
	Molecules/Chlorine
						CH3CCCl.html
						Last Modified 17 March 2014