In this paper a complete quantum chemical study of [1,2,4]-triazolo [3,4-b][1,3,4] thiadiazole has been done with the combination of DFT/B3LYP method and 6-311G(d, p) basis set. The vibrational assignments are calculated with the help of PED. By using quantum theory of atoms in the molecule (QTAIM) we have calculated topological parameters at BCP point by which the nature of several intermolecular hydrogen bondings are studied. Electronic properties are calculated with the help of HOMO-LUMO plot. Chemical active sites of title molecule are described by FF, chemical hardness, chemical softness etc. UV spectra are calculated with the help of TDDFT using optimized parameters. NBO analysis gives idea about transfer of charge between bonding and antibonding electrons. Biological activity analysis suggests that the molecule can be used in anti-inflammatory drugs to explore new drugs. The molecule is docked with MBNL1 receptor with the help of Swiss-Dock online server with Full fitness score of À541.58 a.u.
Unique superhalogen properties of Pt(CN)n complexes (n = 1-6) containing cyanide (CN) pseudohalogen moieties bound with platinum (Pt) atom have been investigated under the quantum chemical formalism. The study involves theoretical calculations for both neutral and anionic forms of Pt(CN)n using density functional theory (DFT) with the hybrid functional B3LYP. In order to improve the accuracy of calculations, 6-311+G(d) basis set was implemented for CN moieties, whereas, SDD basis set supplemented with Stuttgart/Dresden relativistic effective core potential was used for Pt atom. HOMO-LUMO energy band gaps, vibrational frequencies and dissociation energies of Pt(CN)n complexes have been calculated to investigate their relative stability as well as reactivity. Additionally, superhalogen properties and salt forming capability of Pt(CN)n complexes have also been analyzed. Focus of analysis is on the delocalization of charges over attached CN ligands in successive members of the Pt(CN)n species. Reliable low-cost investigations on superacidity properties of associated protonated species have also been carried out keeping their industrial applications in mind.
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