Subject: FRONTIER ORBITAL THEORY CRITICISM

From: elewars <[email-masked]>
Date: Mon, 15 May 2000 14:59:04 -0400

Mon, May 15, 2000

Hello,

H. K. Yeoh asked about Fukui's frontier orbital theory (FOT). Concerning
(a), below: as far as I know, chemists still use FOT and it is
considered useful. However, M. J. S. Dewar, noted for his strong views
on other subjects, didn't like it. See his autobiography, _A
Semiempirical Life_, ACS, Washington DC, 1992, pp. 162-163; "The growing
acceptance of FO theory in recent years is a surprising phenomenon
because FO theory has no real theoretical basis, because it commonly
fails, ....'  Dewar ascribes the popularity of FOT to good publicity and
refers one to his paper in THEOCHEM, 1989, 200, 301.

E. Lewars
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(from HKY, May 11)

Dear Colleagues,

Due to resource constraints, I could only get some old literature about
Fukui's frontier orbital theory in predicting chemical reactivity.  (He
won the 1981 Nobel prize for this work, but that was 19 years ago.)

My questions :

(a) Is his theory still valid, i.e. not overtaken by another better
theory?
(b) What improvements had gone into the treatment of
superdelocalizability?
(c) Has this theory been successful in more complicated molecules like
metal complex catalysts?

Any help or reference is much appreciated.  Thank you.

Best regards,
H. K. Yeoh (Mr.)
11 May 2000

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