(CH3)3N-BF3
		Boron and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Trimethylamine Trifluoroborane
	Calculation of the boron and nitrogen eQq in (CH3)3N-BF3 was made on the heavy atom rs structure of Cassoux et al. [1] (with hydrogen structure parameters given by MP2/6-31G(d,p) partial optimization), and on an ropt structure given by B3P86/6-311G(3d,3p) optimization.  These eQq are compared with the experimental values of Hunt et al. [2] in Table 1.  Structure parameters are given in Table 2.
	Table 1. Boron and Nitrogen nqcc's in (CH3)3N-BF3 (MHz).  Calculation was made on the rs and ropt structures.     Calc/rs Calc/ropt Expt. [2]     11B eQq 0.515 0.669 0.6503(93)   10B eQq 1.068 1.387 1.349(13)   14N eQq - 2.514 - 2.785 - 2.8605(34)
	Table 2. (CH3)3N-BF3  Heavy atom structure parameters, rs [1] and ropt = B3P86/6-311G(3d,3p) optimization (Å and degrees).     rs   ropt BN 1.636(4) 1.6642 NC 1.476(5) 1.4774 BF 1.387(5) 1.3718 CNC 108.6(2) 109.93 FBF 112.4(2) 113.28
	[1] P.Cassoux, R.L.Kuczkowski, and A.Serafini, Inorg.Chem. 16,3005(1977).
	[2] S.W.Hunt, D.L.Shelley, and K.R.Leopold, J.Mol.Spectrosc. 281,9(2012).
	(CH3)3N		(CH3)3N-B(CH3)3		BH3NH3		(CH3)3N-BH3
	Table of Contents
	Molecules/Boron
	Molecules/Nitrogen
						CH33NBF3.html
						Last Modified 5 Oct 2012