Extensive
investigation on the molecular and electronic structure
of 2-amino-5-trifluoromethyl-1,3,4-thiadiazole in the ground state
and in the first excited state has been performed. The energy barrier
corresponding to the conversion between imino and amino tautomers
has been calculated, which indicates the existence of amino tautomer
in solid state for the title compound. The FT–Raman and FT-IR
spectra were recorded and compared with theoretical vibrational wavenumbers,
and a good coherence has been observed. The MESP map, dipole moment,
polarizability, and hyperpolarizability have been calculated to comprehend
the properties of the title molecule. High polarizability value estimation
of the title compound may enhance its bioactivity. Natural bonding
orbital analysis has been done on monomer and dimer to investigate
the charge delocalization and strength of hydrogen bonding, respectively.
Strong hydrogen bonding interaction energies of 17.09/17.49 kcal mol–1 have been calculated at the B3LYP/M06-2X functional.
The UV–vis spectrum was recorded and related to the theoretical
spectrum. The title compound was biologically examined for anticancer
activity by studying the cytotoxic performance against two human cancer
cell lines (A549 and HeLa) along with the molecular docking simulation.
Both molecular docking and cytotoxic performance against cancer cell
lines show positive outcomes, and the title compound appears to be
a promising anticancer agent.
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