HCCCCNSi
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Silaisocyanodiacetylene
	The nitrogen nqcc in HCCCCNSi was measured by Thorwirth et al. [1], which authors also derived a structure by CCSD(T)/cc-pwCVQZ optimization.
	Calculation was made here of the nitrogen nqcc on this structure.  Calculated and experimental nqcc's are compared in Table 1.  Structure parameters are given in Table 2.
	Table 1.  Nitrogen nqcc's in HCCCCNSi (MHz).   Calc. Expt. [1]   14N eQq 0.840 0.865(83)
	Table 2.  Structure parameters, CCSD(T)/cc-pwCVQZ [1] (Å).   HC 1.0617 CC 1.2120 CC 1.3655 CC 1.2191 CN 1.2970 NSi 1.5705
	[1] S.Thorwirth, R.I.Kaiser, K.N.Crabtree, and M.C.McCarthy, Chem.Commun. 51,11305(2015).
	HCCCCNC		HCCNSi		NCNSi
	Table of Contents
	Molecules/Nitrogen
						HCCCCNSi.html
						Last Modified 3 Oct 2017