From elewars@alchemy.chem.utoronto.ca Sat Oct 28 12:15:14 1995 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.10/950822.1) id MAA13886; Sat, 28 Oct 1995 12:10:23 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.10/8.6.10) id MAA03192 for chemistry@www.ccl.net; Sat, 28 Oct 1995 12:10:20 -0400 Date: Sat, 28 Oct 1995 12:10:20 -0400 From: "E. Lewars" Message-Id: <199510281610.MAA03192@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: REFERENCES TO AMI/PM3 AND TO SIGMA-AROM. 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 =========== Errol Lewars Chem Dept Trent U, Peterborough Ontario Canada =====