Akademik Veri Yönetim Sistemi
MACROMOLECULAR THEORY AND SIMULATIONS, cilt.34, sa.1, 2025 (SCI-Expanded)
The role of the sulfur analog of cyclic ketene acetals in the synthesis of polyvinyl chloride is examined in this study. In this context, whether 2-methylene-1,3-dithiolane (S-CKA5), 2-methylene-1,3-dithione (S-CKA6), and 2-methylene-1,3-dithiepane (S-CKA7) monomers are involved in the radical polymerization of vinyl chloride through the ring opening reaction is examined by quantum chemical methods. In light of calculations at the M06-2X/6-31+G(d) level, it is concluded that, in general, S-CKAs undergo little or no ring-opening and form block copolymers, mainly with the homopolymerization of S-CKAs and their ring-retaining step. It is determined that S-CKA7 is the most prone to ring-opening reaction and inserting dithioate links to the polymer backbone. However, the radical ring-opening of S-CKA7 is strongly reversible, as in other S-CKAs. This is a quantum chemical study on sulfur analogs of 5, 6, and 7-membered cyclic ketene acetals (S-CKA) and analysis to synthesize biodegradable polyvinyl chloride (PVC). This study shows that radical polymerization of vinyl chloride in the presence of 7-membered S-CKA presents improved biodegradability of PVC. image