Summary: polarizability and vdW radius for B
- From: uccatvm <uccatvm # - at - # UCL.ac.uk>
- Subject: Summary: polarizability and vdW radius for B
- Date: Mon, 15 Mar 1999 13:37:26 +0000 (GMT)
A few weeks ago, I asked for a value for the polarizability
and the van der Waals radius for B in a covalently bonded state.
I would like to thank Wayne Steinmetz, Ajit J. Thakkar, and
Robert J. Doerksen for their helpful replies.
Wayne Steinmetz pointed me to the Allinger force field, which uses
a van der Waals radius of 2.150 for covalently bonded B in the MM3 force
field. The epsilon value is 0.014 kcal/mole.
Ajit Thakker suggested the following papers:
Das and Thakkar, J. Physics B, 31 (1998) 2215, for the polarizability of
a free boron atom, while the polarizability of a boron atom in a
heteroatomic molecule can be found from the parameters for model 5 in the
1998 JPCA paper by RJ Doerksen and AJ Thakkar (see below).
Robert Doercksen pointed me to work from his Ph.D. thesis:
"Azaborinines: Structures, vibrational frequencies, and
J. Phys. Chem. A 102, 4679-4686 (1998), RJ Doerksen and AJ Thakkar.
In further work coming out in JPCA in 1999, their additive atom model of
polarizability for 104 planar heteroaromatic molecules containing 5 or 6
of B, C, N, and O -- fitted to ab initio MP2 polarizabilities with an
optimized basis set -- suggests that the polarizability of Boron in a
planar heteroaromatic ring is about 15 a.u.
Tanja van Mourik
University College London work: +44 (0)171-504-4665
Christopher Ingold Laboratories home: +44 (0)1895-259-312
20 Gordon Street e-mail
London WC1H 0AJ work: T.vanMourik # - at - # ucl.ac.uk
United Kingdom home: tanja # - at - # netcomuk.co.uk