BH3CO
		Boron and Deuterium
	Nuclear Quadrupole Coupling Constants
		in Borane Carbonyl
	Murray and Kukolich [1] measured the boron nqcc in the normal species and the deuterium nqcc's in the fully deuterated species.  A substitution structure was determined by Venkatachar et al. [2].
	Calculation of the boron and deuterium nqcc's was made on the substitution structure, and on the heavy atom substitution structure with BH and CBH determined by MP2/6-311+G(d,p) optimization [3].  The calculated boron nqcc's are compared with the experimental values in Table 1, deuterium in Table 2.  The complete nqcc tensor has been calculated for deuterium.  Structure parameters and atomic coordinates are given in Tables 3 and 4, respectively.
	Table 1. Boron nqcc's in BH3CO (MHz).     Calc. [a] on the rs structure. Calc. [b] on the rs/ropt structure.     Calc. Expt. [1]     11B Xzz 1.624 [a] 1.6619(23) 1.675 [b]   10B Xzz 3.369 [a] 3.4630(80) 3.473 [b]
	For 11B, the differences between calculated and experimental Xzz are 0.038 and 0.013 MHz for calculation on the rs and rs/ropt structures, respectively.  And for 10B, these are 0.094 and 0.010 MHz, respectively.
	For deuterium (Table 2, below), the differences between calculated and experimental Xuu are respectively 3.7 and 0.1 kHz for calculation on the rs and rs/ropt structures.
	In Table 2, the subscripts u,v,w refer to the coordinate axes defined in Table 4.  The u-axis is along the threefold symmetry axis.  The nqcc's given below with these subscripts are those for the H atom in the uv-plane.
	Table 2. Deuterium nqcc's in BD3CO (kHz).     Calc. [a] on the rs structure. Calc. [b] on the rs/ropt structure.     Calc. Expt. [1]     2H Xuu - 44.8 [a] - 48.5(23)   2H Xuu - 48.4 [b] - 48.5(23) Xvv 116.5   Xww - 68.1 Xuv - 46.6   Xxx - 60.6 Xyy - 68.1 Xzz 128.8 ETA 0.058 Øz,u 72.25 Øu,BD 76.0 Øz,BD   0.75
	Table 3. Structure parameters, rs [2] and ropt [3] (Å and degrees).   BC 1.534 [2] CO 1.135 [2] BH 1.221 [2] BH 1.205 [3] HBC 103.79 [2] HBC 104.0 [3]
	Table 4. Atomic coordinates, rs/ropt  (More figures are shown than are significant.)     u (Å)   v (Å)   w (Å)   H - 1.640673 1.169206 0.0 H - 1.640673 - 0.584603 ± 1.012562 B - 1.349157 0.0 0.0 C 0.184843 0.0 0.0 O 1.319843 0.0 0.0
	[1] A.M.Murray and S.G.Kukolich, J.Chem. Phys. 77,4312(1982).
	[2] A.C.Venkatachar, R.C.Taylor, and R.L.Kuczkowski, J.Mol.Struct. 38,17(1977).
	[3] W.C.Bailey, J.Mol.Spectrosc. 190,318(1998).
	ND3		CD3Cl		CD3Br		CD3CN
	BH3NH3		(CH3)3NBH3		PF3BH3		HCC-CH3
	Table of Contents
	Molecules/Deuterium
	Molecules/Boron
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						Last Modified 26 Oct 2008