(CH3)3SnCl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Trimethyl tin chloride
	Table 1. Chlorine nqcc's in (CH3)3SnCl (MHz).  Calculation was made on the PBE1PBE/TZV(3df,3p)/def-2-TZVP(Sn) optimized structure with ro(SnCl) [1].     Calc * Expt. [1]     35Cl eQq - 36.82 - 35.7747(22)   37Cl eQq - 29.02 - 28.2109(15)
	* Method: B1LYP/TZV(3df,3p)/def-2-TZVP(Sn)
	The difference between calculated and experimental 35Cl nqcc's is 1.05 MHz (2.9 %).  For 37Cl, the difference is 0.81 MHz (2.9 %).
	Table 2. (CH3)3SnCl  Heavy atom structure parameters (Å and degrees), PBE1PBE/TZV(3df,3p)/def-2-TZVP(Sn) optimized structure, but with ro(SnCl) [1] rather than the optimized value of 2.3626 Å.  Complete structure is given here in Z-marix format.    SnCl 2.3519 SnC 2.1357 CSnCl 104.94
	[1] M.Schnell, J.T.Hougen, and J.-U.Grabow, J.Mol.Spectrosc. 251,38(2008).
	(CH3)3CCl		(CH3)3SiCl		(CH3)3GeCl		SnCl
	Table of Contents
	Molecules/Chlorine
						CH33SnCl.html
						Last Modified 4 Dec 2012