The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-CN) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an antiretroviral drug: a theoretical calculation perspective.

This study employed density functional theory (DFT) computational techniques at the ωB97XD/def2svp level of theory to comprehensively explore the electronic behavior of Fe-group transition metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-CN) nanosystems in the smart delivery of zidovudine (ZVD), an antiretroviral drug. The HOMO-LUMO results of the interactions show a general reduction in energy gap values across all complexes in the following order: ZVD_Se@CN < ZVD_Ru_Se@CN < ZVD_Fe_Se@CN < ZVD_Os_Se@CN. ZVD_Se@CN exhibits the smallest post-interaction band gap of 3.

Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M(CO)GeX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te) complexes: insight from first-principles calculations.

Context: This research focused on the theoretical investigation of transition metal carbonyls [M(CO)] coordinated with terminal germanium chalcogenides complexes [M(CO)GeX], where M represents Ni, Pd, and Pt and X represents O, S, Se, and Te labeled 1-15. While the notable complexes M(CO) (where M = Ni, Pd, Pt) numbered 1, 6, and 11 are of significance, substituting one of the CO ligands in 1, 6, and 11 with a GeX ligand (where X = O, S, Se, or Te) result in substituted complexes (2-5, 7-10, and 11-15). Substituting of the CO ligand slightly alters these bond angles.