The electronic and structural properties of BN and BP nano-cages interacting with OCN: A DFT study

The adsorption of OCN⁻ (cyanato anion) on boron nitride (B₁₂N₁₂ and B₁₆N₁₆) and boron phosphide nano-cages (B₁₂P₁₂ and B₁₆P₁₆) in terms of energetic, geometric, and electronic properties are studied using density functional theory calculations. Our study results indicated that the first OCN⁻ strongly prefers to be adsorbed from its N atom upon B atoms of the nano-cages than the O atoms of OCN⁻. These findings have been rationalized using frontier molecular orbitals and total electron density plots. The energy gap of the B₁₂P₁₂ is significantly reduced upon the adsorption of OCN⁻ compared to B₁₂N₁₂, thus leading to the increase in electrical conductance of nano-cage.     

Theoretical Model for Surface Forces between Cytosine and CNT(6,6-6) Nanotube: Geometry Optimization,Molecular Structure,Intermolecular Hydrogen Bond,Spectroscopic (NMR,UV/Vis,Excited State), FMO,MEP, and HOMO–LUMO Investigations

Russian Journal of Physical Chemistry A - In the present work, the adsorption of the molecule cytosine on carbon nanotube [CNT] (6,6-6) was investigated for the first time using density functional...     

One-step in-syringe dispersive liquid–liquid microextraction and GC-FID determination of trace amounts of di(2-ethylhexyl) phthalate and its metabolite in human urine samples

Di(2-ethylhexyl) phthalate (DEHP) is used as plasticizer in polyvinylchloride (PVC) plastics. Its metabolites and the parent phthalates are considered toxic. As the DEHP plasticizers are not chemically bound to PVC, they can migrate, evaporate or be leached into indoor air and atmosphere, foodstuff, and other materials. We have reported a novel, easy and available analytical method for the determination of DEHP and its metabolite, mono(2-ethylhexyl) phthalate (MEHP) in human urine samples by the in-syringe dispersive liquid–liquid microextraction method coupled with gas chromatography with flame ionization detector. The limits of detection and precision (RSD) were 2.5 μg/L and 1.4% for DEHP and 1.1 μg/L and 3.0% for MEHP, respectively. This method could be utilized for routine monitoring of the trace DEHP and MEHP in urine of human exposure to plasticizers.     

Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B12N12 and Al12N12 nanocages

Structural Chemistry - In the current work, the adsorption of Zolinza (ZOL) drug on B12N12 and Al12N12 nanocages was investigated using density functional theory (DFT) and time-dependent DFT...