Substitution Effects on the Reactivity and Thermostability of Five-Membered Ring Fluorides.

ABSTRACT: Recently, five-membered ring fluorides (c-C₅Fs) have been significantly desirable in green chlorofluorocarbon substitutes due to their practically flexible application in various fields and environmental friendliness. Detailed knowledge regarding different substitution effects on their environmental properties and thermal stability is very limited due to their high-cost experiments. Here, comprehensive density functional theory and ab initio molecular dynamics calculations were performed to explore the relative electrophilic and nucleophilic reactivity and thermostability of c-C₅F chemicals. The electronic properties induced by substitution effects of c-C₅Fs were first explored. The environmental friendliness of c-C₅Fs including 1,1,2,2,3,3-hexaf

SUBMITTER: Zhang T 

PROVIDER: S-EPMC9330182 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature