A5102728515- Carbon dioxide utilization in catalysis
- Microplastics and Plastic Pollution
- biodegradable polymer synthesis and properties
- Sulfur-Based Synthesis Techniques
- Synthesis and characterization of novel inorganic/organometallic compounds
University of Miskolc
2022-2024
Industrially relevant phosgenation mechanisms of 2,4-toluenediamine (2,4-TDA) were investigated using G3MP2B3 model chemistry. Six reaction pathways had been explored, which resulted in the formation toluene diisocyanate (2,4-TDI) including different scenarios ‘phosgenations first’ and ‘consecutive phosgenations’ both gas condensed phases. Two possible show superior to others terms energy, regardless phases are considered. Due o-dichlorobenzene (ODCB) solvation, barriers dramatically reduced...
A sudden increase in polyurethane (PU) production necessitates viable recycling methods for the waste generated. PU is one of most important plastic materials with a wide range applications; however, stability urethane linkage major issue chemical recycling. In this work, termination reactions model molecule, namely methyl N-phenyl carbamate (MPCate), are investigated using G3MP2B3 composite quantum method. Our main goal was to gain insights into energetic profile bond and find an applicable...