Subject: cone angles of phosphorus ligands

From: Vansweevelt Hans <[email-masked]>
Date: Wed, 24 Apr 1996 10:30:14 +0100 (NFT)

Dear readers,

 does someone know (or has) a program to calculate the cone angles, solid
 angles and solid angle factors of phosphorus ligands as defined by
 P.B.Dias et al. in "Coord, Chem. Rev. 1994, 135/136, 737" ?

Thanks a priori.

 Hans Vansweevelt
 [email-masked]

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From: Craig Taverner <[email-masked]>
Date: Wed, 24 Apr 1996 11:25:59 +0200 (GMT+0200)

Dear Vansweevelt,

>  P.B.Dias et al. in "Coord, Chem. Rev. 1994, 135/136, 737" ?

We have a program to calculate cone and solid angles of any molecular 
ligands.  Several papers have been published on these calculations, and 
most of the work has involved phosphorous ligands.  Additional 
calculations include angular and radial profiles, conformer averaged 
calculations from trajectory files and orthogonal calculations (volume, 
and projected areas).  The program can be found at:
ftp://hobbes.gh.wits.ac.za/pub/steric/
with some information and a recent paper in html format at:
http://www.gh.wits.ac.za/craig/steric/

Some of the references for this paper are included here:

-----------------------------------------------------------------
3. D. White, B.C. Taverner, P.G.L. Leach and N.J. Coville, <I>J.
Comp. Chem.</I>, <B>14</B>, 1042 (1993)
<P>
4. D. White, B.C. Taverner, P.G.L. Leach and N.J. Coville, <I>Adv.
Organomet. Chem.</I>, <B>478</B>, 205 (1994)
<P>
5. D. White, B.C. Taverner, N.J. Coville and P.W. Wade, <I>J.
Organomet. Chem.</I>, accepted (1995)
<P>
6. D. White, B.C. Taverner and N.J. Coville, to be published.
<P>
7. D. White, P.G.L. Leach and R. Lemmer, to be published.
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The program has been used for these calculations for some four years now, 
but is still being expanded and enhanced.

Cheers, Craig

"Imagine if every Thursday your shoes exploded if you tied them the
 usual way.  This happens to us all the time with computers, and nobody
 thinks of complaining."
                -- Jeff Raskin, interviewed in Doctor Dobb's Journal

Craig Taverner
Structural Chemistry, University of the Witwatersrand, South Africa
tel:   +27-11-716-2290                fax: +27-11-716-3826
email: [email-masked]
www:   http://www.gh.wits.ac.za/craig