(CH3)3N-B(CH3)3
		Boron and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Trimethylamine Trimethylborane
	Calculation of the boron and nitrogen eQq in (CH3)3N-B(CH3)3 was made on the heavy atom rs structure of Kuznesof and Kuczkowski [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-B(CH3)3 (MHz).  Calculation was made on the rs and ropt structures.     Calc/rs Calc/ropt Expt. [2]     11B eQq 2.122 2.532 2.4775(59)   10B eQq 4.400 5.251 5.1831(78)   14N eQq - 2.600 - 2.841 - 2.9068(32)
	Table 2. (CH3)3N-B(CH3)3  Heavy atom structure parameters, rs [1] and ropt = B3P86/6-311G(3d,3p) optimization (Å and degrees).     rs   ropt BN 1.698(1) 1.7372 NC 1.470(1) 1.4759 BC 1.69(4) 1.6215 NBC 108.0(15) 107.44 BNC 111.6(5) 110.74
	[1] P.M.Kuznesof and R.L.Kuczkowski, Inorg.Chem. 17,2308(1978).
	[2] S.W.Hunt, D.L.Shelley, and K.R.Leopold, J.Mol.Spectrosc. 281,9(2012).
	(CH3)3N		(CH3)3N-BF3		BH3NH3		F3PBH3
	Table of Contents
	Molecules/Boron
	Molecules/Nitrogen
						CH33NBCH33.html
						Last Modified 5 Oct 2012