Thermodynamic properties of unsaturated and PAH's: Molecules, radicals and transition states important to soot formation

Document Type

Conference Proceeding

Publication Date

12-1-2002

Abstract

Conjugated linear and aromatic moieties are important intermediates in molecular weight growth, pyrolysis reactions, polymerization, soot formation, and in a number of industries, e.g., petroleum refining. The reactions and pathways of these unsaturated species are also linked to pollutant formation in combustion effluent. Standard enthalpy of formation, entropy, and heat capacities were determined for linear unsaturated and one to six ring conjugated aromatics. Standard enthalpies of formation were determined utilizing isodesmic working reactions with group balance whenever possible. Relative enthalpies at 298 K for stable molecules and radicals were estimated using total energies obtained by the calculation method, with total energies corrected by zero-point vibration energy, plus thermal energy from vibration, translation, and rotation. Enthalpy values were compared to literature for a number of reference molecules for calculation method validation. Ring conservation in the working reaction was important. Entropy and heat capacities as a function of temperature were determined from the computed vibration frequencies and structural parameters. The potential barriers for internal rotation about the single bonds were also determined for internal rotor contributions to entropy. Original is an abstract.

Identifier

0036943161 (Scopus)

Publication Title

International Symposium on Combustion Abstracts of Works in Progress Posters

First Page

33

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