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


AbstractDensity 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.