C6BH7
		Boron
	Nuclear Quadrupole Coupling Constants
		in Borepin
	Calculation of the boron nqcc's in borepin was made on a molecular structure given by B3P86/6-31G(3d,3p) optimization, assuming C2V symmetry.
	Table 1. Boron nqcc's in Borepin (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) optimized structure.  The b-axis is coincident with the BH bond direction, the c-axis is perpendicular to the plane of the molecule.     Calc. Expt.     11B Xaa - 1.991 Xbb - 1.963 Xcc 3.954   RSD 0.046 (2.1 %)     10B Xaa - 4.129 Xbb - 4.072   Xcc 8.200   RSD 0.102 (2.1 %)
	Table 2. Molecular structure parameters, ropt (Å and degrees).   BC(2) 1.5196 C(7)BC(2) 123.94 C(2)C(3) 1.3712 BC(2)C(3) 128.82 C(3)C(4) 1.4164 C(2)C(3)C(4) 129.08 C(4)C(5) 1.3708 C(3)C(4)C(5) 130.12 BH 1.1990 BC(2)H 117.53 C(2)H 1.0905 C(2)C(3)H 117.29 C(3)H 1.0898 C(3)C(4)H 114.75 C(4)H 1.0876
	Table 3. Borepin.  Rotational Constants, ropt (MHz).  11B Species.     Calc. ropt Expt. A 3750.3 B 3543.6 C 1822.0
	1-Chloroborepin		BCl3		BF2Cl		BHCl2
	BF3		BF2H		BFH2		BH3
	Table of Contents
	Molecules/Boron
						Borepin.html
						Last Modified 28 Oct 2008