Quantum chemistry studies of unbranched fluoropolymers

► Some processes in polymers are studied by results of quantum-chemical calculations. ► The methods HF and DFT we used to calculate CnF2n+2 and C10FnH22−n molecules. ► We revealed the features of IR and NMR spectra to identify CF3 branches in chains. ► The preferred configurations of fluorine-substituted paraffins were found. ► We controlled fluorination of paraffins by the changes in the IR and NMR spectra.