(CH3)3SiI
		Iodine
	Nuclear Quadrupole Coupling Constants
		in Trimethylsilane Iodide
	Calculation was made of the 127I nqcc in trimethylsilane iodide on an ro structure determined by Merke et al. [1].  This calculated value is compared with the experimental nqcc [1] in Table 1.  Structure parameters are given in Table 2.
	Table 1.  Iodine nqcc's in (CH3)3SiI (MHz).  Calc. = B1LYP/6-311G(df,p).  Calculation was made on the ro structure.     Calc.  Expt. [1]     127I Xaa - 1050.4 - 1041.2049(17)
	Table 2.  (CH3)3SiI.  Molecular structure parameters, ro [1] (Å and degrees).   SiI 2.46382(52) SiC 1.8606(26) CHi 1.095 (ai) CHo 1.097 (ai) ISiC 107.684(56) SiCHi 110.6( ai) SiCHo 110.2 (ai)   Hi are H atoms with CH bond in the mirror plane, Ho are H atoms outside the mirror plane.  (ai) are ab initio values (see [1]).
	[1] I.Merke, A.Lüchow, and W.Stahl, J.Mol.Struct. 780-781,295(2006).
	(CH3)3CCl		(CH3)3SiCl		(CH3)3GeCl
	(CH3)3CBr		(CH3)3GeBr
	Table of Contents
	Molecules/Iodine
						CH33SiI.html
						Last Modified 9 Dec 2008