Subject: NBO analysis

From: "sanja" <[email-masked]>
Date: Wed, 14 Jun 1995 16:57:25 -0700

Hy,

   I would like to learn more about the limits in the application
of Natural Bond Orbital method in studing inter- or
intramolecular interactions. I know, lot of work has been done on the
hydrogen bonded complexes and in studing anomeric effects, but is
it reasonable to use this method to analyse interactions that are,
for instance, 10 times stronger than that. For example, in  review paper,
written by A.E.Reed et.al. (Chem. Rew. (1988)917) is an example of Al4...CO
complex which have large total charge transfer energy (cca. 170 kcal/mol).
Authors comment that significant amount of nonadditivity in charge transfer
 energies is observed, due to the strong perturbation on the system, but they
didn't discussed the reliability of such analysis.
    Any comment or reference on this subject is wellcome  (sorry if the
question is trivial).
    I will summarise to the net.

   Thanx

      Sanja

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Sanja Sekusak                         e-mail: [email-masked]
Rudjer Boskovic Institute             phone: (385-1) 46 10 89
HR-41001 Zagreb, CROATIA              fax: (385-1) 27 26 48           
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