CF3Br
		Bromine
	Nuclear Quadrupole Coupling Constants
		in Bromotrifluoromethane
	Table 1. Bromine nqcc's in CF3Br (MHz).     Calc. Expt.     79Br eQq 619.94 618.2628(21) [1] 618.32(7) [2]   81Br eQq 517.94 516.501(10) [3]
	The difference between calculated and experimental eQq for 79Br is 1.68 MHz (0.27 %).  For 81Br, the difference is 1.44 MHz (0.28 %).
	Table 2. Structure parameters, rz [4] (Å and degrees). CBr 1.9234 CF 1.3265 FCF 108.81
	[1] A.J.Gray and R.J.Butcher, J.Mol. Spectrosc. 161,351(1993).
	[2] J.H.Carpenter, J.D.Muse, and J.G.Smith, J.Chem.Soc. Faraday Trans. 2 78,139(1982).
	[3] H.Harder, H-W.Nicolaisen, H.Dreizler, and H.Mäder, J.Mol. Spectrosc. 160,244(1993).
	[4] A.P.Cox, G.Duxbury, J.A.Hardy, and Y.Kawashima, J.Chem.Soc. Faraday Trans. II 76,339(1980).
	S.Chakrabarti and A.I.Jaman, J.Mol.Struct. 612,103(2002).  In 13CF3Br species, eQq(79Br) = 621.405(632) MHz and eQq(81Br) = 516.060(703) MHz.
	J.Sheridan and W.Gordy, J.Chem.Phys. 20,591(1952): eQq(79Br) = 619 MHz and eQq(81Br) = 517 MHz.
	CH3Br		SiF3Br		GeH3Br
	SiH3Br		CH3Cl		CF3Cl
	Table of Contents
	Molecules/Bromine
						CF3Br.html
						Last Modified 2 June 2003