Theoretical Investigation of the Pyridinium-Inspired Catalytic Dehydration of Heptafluoro-Iso-Butyramide for the Synthesis of Environmentally Friendly Insulating Gas Heptafluoro-Iso-Butyronitrile.

ABSTRACT: Heptafluoro-iso-butyronitrile (i-C₃F₇CN) represents a feasible eco-friendly replacement gas for the most potent greenhouse gas sulfur hexafluoride in various high-voltage power transmission equipment. The reaction mechanisms for the in situ synthesis of i-C₃F₇CN from heptafluoro-iso-butyramide [i-C₃F₇C(O)NH₂] in the presence of trifluoroacetic anhydride (TFAA) and pyridine (Py) in dimethylformamide solution have been studied within density functional theory with M06-2X exchange-correlation functional with the 6-311++G(d,p) basis set and the high-level ab initio complete basis set quadratic CBS-QB3 method. It is revealed that the unimolecular dehydration of i-C₃F₇C(

SUBMITTER: Xiong J 

PROVIDER: S-EPMC11357488 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature