Subject: RE: heats of formation

From: Gary Breton <[email-masked]>
Date: Mon, 07 Aug 2000 11:14:08 -0400

I recently sent a question concerning calculating the heats of formation of
azo compounds utilizing the total energies supplied by ab initio (STO-3G)
calculations.

Thank you to all that sent me information regarding the possibilities and
limitations of doing so!  I summarize some of the information provided:

Book chapter: L.A. Curtiss, P. C. Redfern, D. J. Frurip in Reviews in
Computation Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., wiley-VCH, NY
2000 Vol 15 pp 147-211 (I haven't seen this chapter yet, but I hope to
soon!)

some papers (that i also hope to view soon):
Calculation of heats of formation of hydrazides with an improved
simplified scheme of atom equivalents, M. Firpo, L. Gavernet and E. A.
Castro, Revista COPAQUI 19(1,2) (1999) 32-36.

Calculation of heats of formation of hydrazides by a simplified scheme of
atom equivalents, E. A. Castro, Ing. Cs. Quim. 16(2) (1996) 75-77.

An improved simplified scheme of atom equivalents to relate ab initio
energies to enthalpies of formation, C. Vericat and E. A. Castro, Commun.
Math. Comput. Chem. MATCH 34 (1996) 167-177.

Estimation of enthalpies of formation of highly reactive organic
compounds, E. A. Castro. J. Chem. Soc, Pak. 17(3) (1995) 156-158.

Web pages: 
http://srdata.nist.gov/cccbdb/
http://www.gaussian.com/thermo.htm

Some  other advice:
1.  STO-3G calculations are probably not reliable for these studies
2.  Utilize isodesmic reactions where possible

Again, thanks to you all! and best regards

Gary W. Breton
Department of Chemistry
Berry College
PO Box 495016
Mount Berry, GA 30149