Design Novel Environmentally-friendly Flame Retardants.

The inerting mechanism of the new flame retardants to flammable gases was investigated theoretically. All calculations were performed at the level of M06-2X/6-311 + G(d,p) using the density function method. Five different reaction pathways of traditional flame retardant group CF₃ and 2,3,3,3-tetrafluoropropene (R1234yf) were calculated. Then, three novel flame retardant groups (BF₂, BCl₂ and BI₂) for R1234yf were compared under the same reaction path. The results showed that the reaction energy barrier of the novel flame retardant groups was smaller than that of CF₃, and the heat release was larger. It revealed that the flame retardant effect of the novel flame retardant groups is better than that of the traditional flame retardant group CF₃. Furthermore, the deep discussions were made to the reconstruction of flame retardant molecules, which drew a material system map for the new flame retardant groups. Based on the analysis of environmental protection, flammability and thermophysical properties, new environment-friendly flame retardants suitable for different application fields can be obtained. [ABSTRACT FROM AUTHOR]