Ab initio modelling of crosslinking in polymers. A case of chains with furan rings

Copolymerization as a Strategy to Combine Epoxidized Linseed Oil and Furfuryl Alcohol: The Design of a Fully Bio‐Based Thermoset

“…The DSC scans that correspond to cationic homopolymers of ELO and FA in comparison with the ELO50/ FA50 (50:50, w/w)c opolymer are shown in Figure2a( each of these three formulations contains 1wt% catalyst). [23,27] In comparison, the polymerization of ELO/BF 3 is less exothermic with as lower reactionr ate as shown by the lower slope of the peak. [23,27] In comparison, the polymerization of ELO/BF 3 is less exothermic with as lower reactionr ate as shown by the lower slope of the peak.…”

“…By integration of the DSC peaks, we observed as trong exothermic peak for FA/BF 3 (the total heat release of reaction % 500 Jg À1 )a ttributed to FA cationic homopolymerization with two overlapped thermalevents:the condensation of furanic rings accompanied by water release [21] followed by cross-linking by Diels-Alder reactions. [23,27] In comparison, the polymerization of ELO/BF 3 is less exothermic with as lower reactionr ate as shown by the lower slope of the peak. However,w ec an distinguish two exothermicp eaks (at 150 and 265 8C) that can be attributed to the catalyzed homopolymerization reaction of ELO (96 Jg À1 )a nd to the uncatalyzed reaction, which generally occurs in this temperature range (enthalpy of reaction~81 Jg À1 ), respectively.…”

Poly(furfuryl alcohol) formation in neat furfuryl alcohol and in cymene studied by ATR-IR spectroscopy and density functional theory (B3LYP) prediction of vibrational bands

“…A thorough investigation by Choura et al reviews older work and presents these mechanisms in detail [1]. Montero et al showed from a theoretical point of view that Diels-Alder fusions between furan chains are thermodynamically feasible [2].…”

Synthesis of Resins Using Epoxies and Humins as Building Blocks: A Mechanistic Study Based on in-situ FT-IR and NMR Spectroscopies

“…Nevertheless, the typical bands associated to the Diels-Alder adducts at around 1720, 1690 and 868 cm -1 are not observed during the reaction evolution neither in the final thermosets. The absence of a clear molecule that can act as a dienophile and the prove that the Diels-Alder cycloaddition between furan rings is not energetically favoured was reported in literature [43]. The NMR investigations are presented in two parts.…”