Quantum chemistry calculations of branched fluorocarbon systems

The calculations of energy properties and NMR spectra of C14F30 constitutional isomers were performed within the frames of the HF and DFT quantum chemistry methods. The formation of radicals and branches in fluorocarbon molecules has been discussed on the basis of the obtained results. The energetically preferred and possible isomers have been revealed. The possibility of using 13C and 19F NMR spectra to identify the formation of side trifluoromethyl groups and branches in chain fluorocarbon molecules CnF2n+2 has been demonstrated.