Quantum chemical molecular models for fluorinated polymers; Visualization of structures and vibrational motions
- E.I. Du Pont de Nemours and Co., Experimental Station, Wilmington, DE (US)
- Cray Research, Inc., E.I. Du Pont de Nemours and Co., Experimental Station, Wilmington, DE (US)
Ab initio molecular orbital theory has been used to calculate the electronic structure of model perfluoroalkanes, perfluoroethers, and a fluorinated macrocylce that binds fluoride ion. The molecular geometries were optimized. The perfluoroalkanes and the perfluoroethers do no have all trans configurations but rather show twisting of 10{degrees} to 20{degrees} about the C - C and C - O bonds. The molecular force fields were calculated on a supercomputer in the harmonic approximation. The low-frequency normal modes are displayed. These low-energy modes involve coupled torsions. The visualization shows the various couplings of the torsional degrees of freedom. Certain features including the presence of spectator methyl side groups and of only a small coupling of C - O torsions to the C - C bonds in the chain were revealed. Other features of the visualization allow one to study sterically accessible sites that are potentially reactive in these systems.
- OSTI ID:
- 6807239
- Journal Information:
- International Journal of Supercomputer Applications; (USA), Journal Name: International Journal of Supercomputer Applications; (USA) Vol. 4:2; ISSN 0890-2720; ISSN IJSAE
- Country of Publication:
- United States
- Language:
- English
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ALKANES
CHEMICAL BONDS
COMPUTERIZED SIMULATION
COMPUTERS
DIGITAL COMPUTERS
ELECTRONIC STRUCTURE
HYDROCARBONS
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
ORGANIC FLUORINE COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
POLYMERS
SIMULATION
SUPERCOMPUTERS