A computational study of some structural analogues of the lowest energy structure of periodane

Abstract

The structure, harmonic vibrational frequencies, dissociation energies with respect to possible fragmentation pathways, dipole moment, natural bond orbital (NBO) partial atomic charges and time-dependent density functional theory (TD-DFT) excitation energies for the novel molecule periodane, FBeCNLiOB, and three structural analogues were computed using density functional theory (DFT). Two isoelectronic analogues (FBeCNLiNC and FBeBOLiOB) result from the replacement in periodane of the BO fragment with the CN fragment and vice versa, while the third, called hydroperiodane, is formed by replacing the F atom of periodane with a H atom. These three species are predicted to have a stable structural motif based on that of the theoretically predicted planar global minimum of the periodane molecule.

Keywords:

• novel species
• atomic charges
• periodic table