SnH3Br
		Bromine
	Nuclear Quadrupole Coupling Constants
		in Bromostannane
	79Br and 81Br nqcc tensors in bromostannane have been determined by Wolf et al. [1].  An rs / ro structure was derived.
	Calculation was made here of the nqcc's on this rs / ro molecular structure.  These are compared with the experimental nqcc's in Table 1.  Structure parameters are given in Table 2.
	Method:  B1LYP/TZV(3df,3p) model for calculation of the bromine efg's/nqcc's.  Note:  As the TZV(3df,3p) basis is not available for Sn, a def-2-TZV basis obtained from EMSL Basis Set  Exchange was used for this atom.
	Table 1.  Bromine nqcc's in SnH3Br (MHz).  Calculation was made on the rs / ro molecular structure.     Calc. Expt. [1]     79Br eQq 357.27 350(6)   81Br eQq 296.56 291(6)
	Table 2.  Bromostannane.  Molecular structure parameters partial rs / ro [1] (Å and degrees). rs(SnBr) 2.4691(3) ro(SnH) 1.776 ro(BrSnH) 106.
	[1] S.N.Wolf, L.C.Krisher, and R.A.Gsell, J.Chem.Phys. 54(11),2287(1971).
	CH3Br		SiH3Br		GeH3Br
	Table of Contents
	Molecules/Bromine
						SnH3Br.html
						Last Modified 19 Dec 2016