Re: CCL:Summary HOMO and SCRF methods

Sorry,
 I did not see the original question. I like to shortly comment on that as well:
 1) You have to use somewhat localized HOMO and LUMO descriptors in order to
 describe reaction constants like hydrolysis, because
 reactivity is a rather local property in a molecule while HOMO and LUMO energies
 are global properties of molecules.
 2) One efficient concept for such localised HOMO-LUMO descriptors is given in:
 A. Klamt: 'Estimation of Gas-Phase Hydroxyl Radical Rate Constants of Organic
 Compounds from Molecular Orbital Calculations',
 Chemosphere 1993, 26, 1273-1289
 A. Klamt: 'Estimation of Gas-Phase Hydroxyl Radical Rate Constants of Oxygenated
 Compounds from Molecular Orbital Calculations',
 Chemosphere 1996, 32, 717-726
 3) I applied this technique to hydrolysis rate constants 10 years ago. I got
 godd results when I took the orbitals from
 gas-phase calculations, but the correlations improved significantly when I used
 COSMO calculations, i.e SCRF, as basis.
 Unfortunately this is unpublished work out of my industrial history.
 Best regards
 Andreas
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 Dr. Andreas Klamt
 COSMOlogic GmbH&CoKG
 Burscheider Str. 515
 51381 Leverkusen, Germany
 Tel.: 49-2171-73168-1  Fax: ...-9
 e-mail: andreas.klamt \\at// cosmologic.de
 web:    www.cosmologic.de
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