Conformational behavior of tetrafluorohydrazine inside C60 fullerene

Abstract

The conformational behavior of tetrafluorohydrazine was studied inside C60 fullerene using density functional theory with PBE_3ζ basis set, a notable change in bond length, bond angle, and the dihedral angle was detected, the required energy for rotation about F-N-N-F also changed. The molecular parameter and rotation energy for all conformers were calculated, reported and investigated.