Quantum chemistry calculations of branched fluorocarbon systems

► The processes of branch formation in the fluorocarbon chain molecules are studied by results of quantum-chemical calculations. ► The methods HF and DFT we used to calculate CnF2n+2 molecules. ► The features of 13C and 19F NMR spectra to identify CF3 branches, cross-linking and intersecting formations of the chains are revealed. ► The possible structures of branched entities were found.