DFT Study on the Three member Ring molecules (Thiirene , Seleniriene, tellurirene, and Poloniriene)

Abstract

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.