Subject: refs for codessa's reactivity indices

From: Trohalaki Steven Contr AFRL/MLPJ <[email-masked]>
Date: Tue, 6 May 2003 09:35:24 -0400

Dear CCLers:

I'd be obliged if anyone can provide me with the correct references for the nucleophilic, electrophilic, and radical Fukui reactivity indices (N_a, E_a, and R_a, respectively) as encoded in CODESSA.  I've been informed that the correct reference should be:

R. Franke, Theoretical Drug Design Methods. Elsevier, Amsterdam, 1984.

but the specific formulations (below) don't appear there.

N_a = SUMj C_jLUMO^2 / (e_LUMO + 10)

E_a = SUMi C_iHOMO^2 / (1 - e_HOMO)

R_a = SUMi SUMj C_iHOMO C_jLUMO / (e_LUMO - e_HOMO)

where the summations are performed over all atomic orbitals (i and j) at the given atom (a), C_iHOMO and C_jLUMO are the ith and jth atomic orbital coefficients for the HOMO and LUMO, and e_HOMO and e_LUMO are the HOMO and LUMO energies.

Thanks.

Steve Trohalaki 
Air Force Research Lab