C10H15CN
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in 1-Cyanoadamantane
	The microwave spectra of 1-cyanoadamantane has been investigated by Chadwick et al. [1].  This work, however, does not include determination of eQq for 14N.
	Calculation was made here of the nuclear quadrupole coupling constant on  a structure given by MP2/6-311+G(d,p) optimization with approximate equilibrium C-Ccyano, CN, and CH bond lengths (~ re).  TCalculated eQq is shown in Table 1.  Structure parameters, compared with halogen substituted adamantanes, are given in Table 2.
	Table 1.  Nitrogen nqcc in 1-Cyanoadamantane (MHz).         Calc. Expt.     14N eQq - 4.167
	Table 2.  MP2/6-311+G(d,p) C-C bond lengths and CCC angles (bridgehead) in 1-X-adamantane, where X = CN, Cl, Br, and I (Å and degrees).  For comparison, in adamantane optimized at the same level of theory, all C-C = 1.5366 Å and CCC = 109.36o.  The complete structure of 1-cyanoadamantane is given here in Z-matrix format.   X = CN   Cl   Br   I CC (bridgehead) 1.5447 1.5283 1.5293 1.5309 CCC (bridgehead) 109.27 110.07 110.15 110.17 CC (column) 1.5355 1.5383 1.5397 1.5411 CC (base) 1.5360 1.5362 1.5356 1.5353
	The rotational constant calculated for this MP2 structure is B = 855.81 MHz, whereas the experimental B = 852.213(10) MHz [1].
	[1] D.Chadwick, A.C.Legon, and D.J.Millen, J.Chem.Soc. Faraday Trans. 2, 68,2064(1972).
	1-Fluoroadamantane:  A.C.Legon, J.Tizard, and Z.Kisiel, J.Mol.Struct. 612,83(2002).
	1-Chloroadamantane			1-Bromoadamantane			1-Iodoadamantane
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	Molecules/Nitrogen
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						Last Modified 2 Nov 2009