Name
Title | ||
|---|---|---|
Quantum Chemical Molecular Models for Fluorinated Polymers: Visualization of Structures and Vibrational Motions. |
Abstract | ||
|---|---|---|
Ab initio molecular orbital theory has been used to cal culate the electronic structure of model perfluoroalkanes, perfluoroethers, and a fluorinated macrocycle that binds fluoride ion. The molecular geometries were optimized. The perfluoroalkanes and the perfluoroethers do not have all trans configurations but rather show twisting of 10° to 20° about the C-C and C-O bonds. The molec ular force fields were calculated in the harmonic ap proximation. The low-frequency normal modes are dis played in the accompanying video. 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 cou pling 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. |
Year | DOI | Venue |
|---|---|---|
1990 | 10.1177/109434209000400212 | IJHPCA |
Keywords | Field | DocType |
fluorinated polymers,molecular model,vibrational motion,quantum chemical,electronic structure,molecular structure,force field,normal modes,degree of freedom,analytical chemistry,low frequency,molecular modeling,molecular orbital | Chemical physics,Electronic structure,Molecule,Computer science,Molecular orbital theory,Parallel computing,Steric effects,Molecular geometry,Ab initio,Chemical bond,Molecular model | Journal |
Volume | Issue | ISSN |
4 | 2 | 1078-3482 |
Citations | PageRank | References |
0 | 0.34 | 0 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| David A. Dixon | 1 | 129 | 26.42 |
| W. B. Farnham | 2 | 0 | 0.34 |
| P. J. Capobianco | 3 | 0 | 0.34 |