Theoretical Determination of the Heats of Formation of Prospective Strained-Ring Rocket Fuels
Abstract
The gas-phase heats of formation of seven unusual strained and substituted organic molecules ranging in size from C6H8 to C17H24N4O8 have been determined using the parallel version of the GAMES S quantum chemistry code. Molecular energies obtained by a number of methods, ranging from the semi-empirical through Hartree-Fock, 6-31(d) geometry optimization and force-constant evaluation with MP2, 6-31(d) single point energy calculation, have been combined with experimental information to provide the necessary composite thermodynamic parameters. In addition, a variety of resource-tailored strategies for employing these values, some relying upon investigation of the target compound alone and others involving suitable isodesmic reactions, have been critically evaluated and compared with results obtained from the wholly empirical Benson additivity rules. Within the present set of reference molecules, this computation-free approach compares favorably with all but the highest level theoretical treatments.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 24, 1998
- Accession Number
- ADA397872
Entities
People
- J. A. Boatz
- J. D. Mills
Organizations
- Air Force Research Laboratory