Pristine B fullerene as a potential gemcitabine drug carrier for anti-lung cancer properties: a DFT and QTAIM study.

Novel biomedical applications of various nanomaterials are being extensively researched as drug delivery systems. These nanomaterials deliver various anticancer treatments into the specific tumor cell sites, which reduces their terrible side effects. In this study, we have used DFT/B3LYP/6-311++G(d,p) level of theory to examine the efficacy of the pristine B fullerene (Boron) as a drug delivery vehicle for gemcitabine an anti-lung cancer medication at various position.

Enhanced hydrogen storage of alkaline earth metal-decorated B (n = 3-14) nanoclusters: a DFT study.

Context: Boron-based nanostructures hold significant promise for revolutionizing hydrogen storage technologies due to their exceptional properties and potential in efficiently accommodating and interacting with hydrogen molecules. In this paper, boron-based B (n = 3-14) nanoclusters decorated with alkaline earth metals (AEM = Ca and Be) were investigated for hydrogen storage applications based on density function theory (DFT) calculations. To evaluate H adsorption capability, the adsorption energies, frontier molecular orbitals (FMOs), natural bond orbital (NBO), and quantum theory of atoms in molecule (QTAIM) analysis are performed.

A photoswitchable "turn-on" fluorescent chemosensor: Quinoline-naphthalene duo for nanomolar detection of aluminum and bisulfite ions and its multifarious applications.

A quinoline-naphthalene duo-based Schiff base probe (R) was synthesized and characterized by the usual spectroscopic and single-crystal X-ray crystallographic techniques. Probe R detects Al and HSO ions via the fluorescent turn-on approach by dual pathways i.e.

Rhodanine-based fluorometric sequential monitoring of silver (I) and iodide ions: Experiment, DFT calculation and multifarious applications.

A simple rhodanine derived fluorophoric unit has been designed for selective detection of Ag and I ions in DMSO-HO medium. The sensor R1 showed an obvious "turn-on" fluorescence response toward Ag due to the inhibition of both C-N single bond free rotation, internal charge transfer (ICT) and the formation of chelation enhanced fluorescence (CHEF) effects. The fluorescence quantum yield (Φ) was increased from 0.