Investigation of Polymerization Activity of Diisocyanates Using Computational Methods

43786

Polyurethane polymers have been used in various applications such as multi-purpose resins, surface coatings, dyes, etc. Diisocyanate compounds are used as monomers in the synthesis of polyurethanes. But, during the production of these polymers, some of the isocyanate groups showing carcinogen and toxic properties do not undergo polymerization reaction and threaten the human health. This gives rise to a serious problem for the industry in the production of the polyurethane materials which have widely been used in almost all fields. Therefore, it is very important to obtain information about the reactivities of the isocyanate monomers in order to design harmless polymers. The first aim of this project is to investigate the reactivities of the commercially used diisocyanate monomers employing theoretical methods. The second purpose is to find out the electronic structure properties and polimerization reactivity of the monomer [bis(4-isocyanatophenyl)phenyl phosphine oxide] containing a phosphorous group which provides flame-retardant property using computational tools. The results obtained shows that the monomer containing a phosphorous group is more reactive towards polymerization than the commercially available diisocyanate monomers. This will result in a decrease in the number of unreacted diisocyanate groups in the polymer chain. Therefore, it is a desired propery in considering the human health and environment. These findings provide important insights and can guide the future experimental studies.

33

Polyurethane , fire , retardancy , TDI , MDI , ab initio , molecular orbital theory

International journal of advances in engineering and pure sciences

45

International journal of advances in engineering and pure sciences