A Priori Theoretical Model for Discovery of Environmentally Sustainable Perfluorinated Compounds.

Since SF is the most potent greenhouse gas, the search for a viable alternative is taking on great urgency for several decades but without success. The demanding combination of performance, safety, and environmental properties for the new chemistry superior to SF was thought to be nearly impossible to achieve. In contrast to the commonly used mixtures with two or three individual gases, a hybrid model has been proposed to create the new perfluorinated compounds with multiple unsaturated chemical bonds by means of full or partial integration of the parent molecules. A unique combination of a series of paradoxical properties that is high in dielectric strength and stability, low in boiling point, and significantly lower in global warming potential is achieved for the first time. The present a priori theoretical predictions shed new lights on the rational molecular design of the perfluorinated compounds and will greatly inspire experimental synthesis and field tests on the new chemistry for dielectric use.