Subject: zindo parameters for Selenium?

From: [email-masked] (Alan Arnold)
Date: Wed, 8 Dec 1993 13:10:43 +1100

Seasons Greetings from down-under to comp-chem listeners...

        I have been doing some zindo/1 calculations with Hyperchem on
Co(III) complexes of macrocyclic and macrobicyclic (cage) ligands
containing N and S donor atoms. I would like to use zindo to predict the
geometries and relative energies of various conformers of some selenium
analogs that we've recently synthesised but Hyperchem's zindo doesn't
support Se.

Can anyone point me in the direction of zindo parameters for Se, or failing
that, any other semi-empirical Se params for comparison with sulphur.

If necessary I'm prepared to attempt a zindo parameterisation for Se myself
- any suggestions for well-characterised Se-containing molecules as a
reference set? eg H2Se, MeSeMe, MeSeSeMe .....

I'll summarise responses for the group in the New Year.
----
Alan Arnold                          |  e-mail: [email-masked]
Chem. Department,University College  |  voice : +61 6 268 8080
Australian Defence Force Academy     |  fax   : +61 6 268 8002
CANBERRA  ACT 2601 Australia         |