Subject: REFERENCES TO AMI/PM3 AND TO SIGMA-AROM.

From: "E. Lewars" <[email-masked]>
Date: Sat, 28 Oct 1995 12:10:20 -0400

1995  Oct 28

Recently the NET was asked for refs to (1) AM1 compared to PM3, and
(2) Sigma-aromaticity.  Here are some refs:

AM1 cf. PM3

1)  Extensive comparison: J Computer-Aided Molecular Design, 4 (1990) Issue 1
    (Special issue) ; discusses PM3, AM1 and MNDO
2)  W. Thiel, Tetrahedron, 44 (1988) 7393
3)  J. J. P. Stewart, J Comp Chem 11 (1990) 543
                                  10 (1989) 209
                                  10 (1989) 221
                                  12 (1991) 320
4)  Dewar et al J Comp Chem 11 (1990) 541
5)  Smith et al J Comp Chem 13 (1992) 640
6)  In a letter to the Net (1995), Andy Holder (SemiChem) said:
        PM3 is better than AM1 for NO2 compounds and usually a little better
        for geom's.  It is not as good for MO's and is unreliable for charges.

Sigma-aromaticity

1)  M. J. S. Dewar "Chemical Implications of Sigma Conjugation"
        J Am Chem Soc 106 (1984) 669
2)  Inagaki et al  JACS 116 (1994) 5954
3)  Ichikawa et al  J Phys Chem 99 (1995) 2307
4)  Hiberty et al  JACS 117 (1995) 7760
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Errol Lewars  Chem Dept Trent U, Peterborough  Ontario  Canada
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