Study of improved methods for predicting chemical equilibria: Technical progress report for the period July 1, 1986 to September 1, 1987
We carried out a detailed study of the capabilities and limitations of two force field models (MMP2 and MOLBD3) for calculating thermodynamic properties of -diene and -ene hydrocarbons. New force field parameters were introduced for the MOLBD3 program for unsaturated five-member rings and for methylene-bridged compounds. We investigated the Diels-Alder condensation of 1,3-cyclopentadiene in the temperature range 273 to 500K by use of MOLBD3. Equilibrium constants, standard enthalpies of reaction, and standard entropies of reaction were calculated. The calculated results were compared with experimental data reported in the literature. Anthracene derivatives, maleic anhydride derivatives, and Diels-Alder adducts were synthesized and purified in preparation for future experimental determination of equilibrium constants for various Diels-Alder reactions. The structure of the 9-phenylanthracene-maleic anhydride adduct was determined by x-ray crystallography. Equilibrium constants for the Diels-Alder reaction of 9-phenylanthracene and maleic anhydride in 1,2,4-trichlorobenzene were determined for seven temperatures between 124 and 175/sup 0/C. 27 refs., 1 fig., 13 tabs.
- Research Organization:
- Colorado State Univ., Fort Collins (USA)
- DOE Contract Number:
- FG02-86ER13582
- OSTI ID:
- 6138477
- Report Number(s):
- DOE/ER/13582-1; ON: DE87014647
- Resource Relation:
- Other Information: Portions of this document are illegible in microfiche products
- Country of Publication:
- United States
- Language:
- English
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Study of improved methods for predicting chemical equilibria
Study of improved methods for predicting chemical equilibria: Technical progress report for the period 1 September 1987--31 August 1988
Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BUTADIENE
THERMODYNAMIC PROPERTIES
CHEMICAL REACTIONS
EQUILIBRIUM
CYCLOPENTADIENE
DIELS-ALDER REACTION
HEPTENES
STRUCTURAL MODELS
HEXENES
NORBORNADIENE
PENTADIENES
DIMERIZATION
ADDUCTS
ANHYDRIDES
ANTHRACENE
BOND ANGLE
BOND LENGTHS
CHEMICAL BONDS
CONDENSED AROMATICS
CYCLOALKENES
MALEIC ACID
PREDICTION EQUATIONS
RESEARCH PROGRAMS
SYNTHESIS
ALKENES
AROMATICS
CARBOXYLIC ACIDS
DICARBOXYLIC ACIDS
DIENES
DIMENSIONS
EQUATIONS
HYDROCARBONS
LENGTH
ORGANIC ACIDS
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
POLYENES
POLYMERIZATION
400201* - Chemical & Physicochemical Properties