1-Iodoadamantane
		Iodine
	Nuclear Quadrupole Coupling Constants
		in 1-Iodoadamantane
	Calculation of the 127I nuclear quadrupole coupling constant in 1-iodoadamantane was made on a structure given by MP2/6-311+G(d,p) optimization.  This calculated eqQ is compared with the experimental value [1] in Table 1.
	Table 1.   Iodine nqcc's in 1-Iodoadamantane (MHz).    Calc. Expt. [1]     127I eqQ - 1675.4 - 1675.2(1)
	The MP2/6-311+G(d,p) optimized value of CI is 2.1991 Å.  The complete structure is given here in Z-matrix format.
	[1] K.Hinds, A.C.Legon, and J.C.Thorn, J.Mol.Struct. 300,203(1993).
	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).
	Table of Contents
	Molecules/Iodine
						1_Iodoadamantane.html
						Last Modified 17 July 2009