In this work, we reported a computational investigation on the interaction between a cycloplatinated thiosemicarbazone (CT) as antiparasitic and antitumor agents with C20 molecule. The solvent impacts were considered by the SCRF based on PCM. The relationships of solvation energies, interaction energy, dipole moment, and N-H stretching frequencies (n(NH)) values with modified-Buckingham function were illustrated. […]
In this study, the reaction of 3-Picrylamino-1, 2, 4-Triazole (PATO) with B12N12 was investigated by density functional theory in the B3LYP/6-31G(d) level of theory. There were two possible isomers for reaction of PATO with B12N12 via carbon and nitrogen atoms of triazole ring to the Born atom of B12N12 (I and II-isomers). Thermodynamic parameters of […]
In the current investigation, computational viewpoint of doped C20 nano-cage with Zn, Cu+, Ni2+, and Co3+ was described at B3LYP*/6-311G(d,p) level of theory in singlet spin state. Vibrational analysis was established retaining of the optimized nano-cage of the minimum potential energy curve. M-C bond lengths, electronic spatial extent (ESE), photoelectron spectrum (PES) and the results […]
