Endohedral derivatives of B 16 N 16 nanocage (M@B 16 N 16 , M = Li ? , Na ? , K ? , Mg 2? , Ne, O 2-, S 2-, F -, Cl -) and its iso-electronic fullerne M@C 32 have been employed to investigate the relation between the trapped atom/ion and electrophilicity of the B 16 N 16 and C 32 nanocages. The electrophilicity index, x, of these endohedral nanocages has been evaluated from the ionization potential and the electron affinity computed by vertical ionization/affinity at the B3LYP/ 6-311??G(df,pd) level. Obtained results illustrate that the nature of trapped atom/ ion affects HOMO-LUMO band gap, global electrophilicity indices and reactivity of B 16 N 16 and C 32 nanocages. Encapsulation B 16 N 16 with different atom/ions may be a possible method for modifying HOMO-LUMO energy gap, electrophilicity and so chemical characteristics of and C 32 nanocages.

A series of five coordinated diorganotin(IV) unsymmetrical Schiff base complexes have been synthesized. The structure determination and characterization of these complexes were made on the basis of UV-Vis, IR, (1 H and 119 Sn) NMR spectroscopy as well as elemental analysis. The binding site of the ligand was identified by IR spectroscopic measurement. Computational analyses at the level of DFT were performed to study its electronic and molecular structures. The molecular geometry, infrared vibrational frequencies, HOMO-LUMO energy gap, dipole moment, Mulliken charges, HF energies were calculated. The theoretical results were consistent with the experimental data reported. The Schiff base ligands and synthesized tin(IV) complexes were screened for their in vitro growth inhibiting activity against different strains of bacteria. Results indicated that the complexes exhibited good antibacterial activities than the ligands. Also the thermodynamic formation constants of the Schiff bases as donors with Me2SnCl2 as an acceptor were measured using UV-Vis spectrophotometric titration for 1:1 complex formation at constant ionic strength (I = 0.1 M NaClO4) and at 25 ºC.

Investigating the adsorption of aromatic molecules on different surfaces had been of interest due to their use in industrial catalytic processes, as well as the polluting nature of some of...