Abstract
A breakthrough has been achieved in improving the efficiency of solid-state polymerization of acetylenedicarboxylic acid (ADCA). Traditional solid state polymerization of ADCA is marked by long exposure times of γ-radiation (>10 days) and very low yields (around 5.5%). We have been able to perform a reaction to an n=8 oligomer, as confirmed by MALDI-TOF, in less than 2 minutes by employing ~6 GPa of pressure. We have determined the crystal structure of ADCA on increasing pressure to (5.2 GPa) to provide insight into the process of polymerization with Pixel calculations supporting our evaluation of the polymerization process.
Highlights
Organic polymers play an important role in day-to-day life
Solid state synthesis of polymers is of great interest, as the polymers synthesized by this route might have different architectures and properties compared to those obtained via solution methods
Solid-state synthesis of acetylenes is of special interest as it may selectively form conducting polyacetylene polymers[1−4] that are used in a range of electronics as much needed components for electronics
Summary
Organic polymers play an important role in day-to-day life (e.g., polyethylene, nylon, Teflon, etc.). Geometry optimizations of Form III were performed by periodic density functional theory (DFT) using the DMOL3 code[46] as part of the Materials Studio modeling suite.[47] The DND numerical basis set[46] was used in combination with the PBE functional[48] with the Tkatchenko-Scheffler correction for dispersion.[49] The unit cell dimensions were held fixed at the values obtained from the single-crystal experiment described above, and coordinates were allowed to optimize. Sample mass spectra were acquired on a Bruker Autoflex Speed MALDI-TOF mass spectrometer
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