DFT study on the three member ring molecules (thiirene, seleniriene, tellurirene, and poloniriene)‎

Abstract EN

Density functional theory calculations have been performed to get the optimized geometries and vibrational spectra (3N-6 = 9 fundamental frequencies along with their assignments and the corresponding IR absorption intensities) for the four three-member ring molecules (Thiirene, Seleniriene, tellurirene, and Poloniriene).It was shown that each one of the molecules belongs to Cs symmetry point group.

The poloniriene has the higher values for C-X bond length, ∠ CCX bond angle, entropy, and the lower values for the ∠ CXC bond angle, dipole moment, reactivity, ring strain energy.

Further more, some data on the bond dissociation energies, thermodynamics functions, UV / Visible transitions and the ring strain energy were also, reported.