Subject: Gas phase data for Molecular Mechanics

From: [email-masked] (Per-Ola Norrby)
Date: Tue, 31 Jan 1995 12:31:30 +0100

Dear CCL:ers
        I am doing some parameterization in the MM2 and MM3 force fields.
If possible, the structural data here should be obtained from gas phase
experiments (microwave, electron diffraction).  I have not found any
computer searchable collection of such data, type Cambridge.  Is anybody
aware of such collections?
        I am especially interested in parameterizing metals (yes, I know of
the problems).  Here, I have had to fall back on XRay structures.  A few
metal complexes (metal carbonyls, some allyl metals, inorganics such as
RuO4, TiCl4,...) should have a high enough vapor pressure to allow gas
phase structure determinations.  I would be grateful for ANY references to
transition metal gas phase data, both structural and vibrational.  Please
email me ([email-masked]), if there is interest I will summarize for
the net.

        Per-Ola Norrby

 *  Per-Ola Norrby
 *  The Royal Danish School of Pharmacy, Dept. of Med. Chem.
 *  Universitetsparken 2, DK 2100 Copenhagen, Denmark
 *  tel. +45-35376777-506, +45-35370850    fax +45-35372209
 *  Internet: [email-masked]