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New titanium (IV), zirconium (IV) and hafnium (IV) alkoxide complexes supported by the tridentate [O,N,N] salicylaldiminato ligands were synthesized in high yields and characterized by conventional spectroscopic techniques and single crystal X-ray analysis. The structural composition for some of these complexes was as a result of in situ intramolecular Meerwein–Ponndorf–Verley (MPV) type reduction...
Polymer–polymer interactions in majority of engineering polymers are difficult to measure experimentally, since many polymers are usually insoluble in solvents, have high glass transition temperatures, and are sometimes poorly characterized. Therefore, applying molecular modeling strategies would be helpful in such situations in order to provide useful information, which would be difficult to obtain...
In this paper, we studied the surface properties and surface segregation phenomena of perflourinated copolymers and blends using molecular mechanics (MM) and molecular dynamics (MD) simulation in the NVT ensemble. The importance of functional group, 1H, 1H-dihydroperfluorohendecyl methacrylate (F10MA) and their surface preference over polymer backbone segments viz., methyl methacrylate (MMA) has been...
Molecular mechanics (MM) and molecular dynamics (MD) simulations on ten perfluoroalkyl methacrylates and four copolymers derived from methyl methacrylate (MMA) and 1,1-dihydroperfluorohendecyl methacrylate (F10MA) in different ratios have been performed to predict surface properties. 1,1-Dihydroperfluorohendecyl methacrylate, which contained highest number of fluorine atoms, exhibited lowest surface...
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