Surface interaction of H₂O and H₂S onto Ca₁₂O₁₂ nanocluster: Quantum‐chemical analyses

Abstract

To find the selectivity of H2S, we explicate the adsorption properties of water (H2O) and hydrogen sulfide (H2S) molecules on the external surfaces of free Ca12O12 nanocages using the density functional theory method. More specifically, binding energies, natural bond orbital charge transfer, dipole moment, molecular electrostatic potential, frontier molecular orbitals, density of states, and global indices of activities are calculated to deeply understand the impacts of the aforementioned molecules on the electronic and chemical properties of Ca12O12 nanocages. Our theoretical findings indicate that although H2O seems to be adsorbed in molecular form, the H2S molecule is fully dissociated during the adsorption process because of the weak bond between sulfur and hydrogen atoms of the molecule. Interestingly, the highest occupied molecular orbital–lowest unoccupied molecular orbital energy gap of the nanocage is decreased by 1.87 eV upon H2S adsorption, indicating that the electrical conductivity of the nanocage is strongly increased by the dissociation process. In addition, the values of softness and electrophilicity for the H2S‐Ca12O12 complex are higher than those for the free nanocage. Our results suggest that Ca12O12 nanoclusters show promise in the adsorption/dissociation of H2S molecules, which can be used further for designing its selective sensor.

Interaction of 5-Fluorouracil on the Surfaces of Pristine and Functionalized Ca12O12 Nanocages: An Intuition from DFT

“…The NCI analysis was employed to further reveal the nature of the weak interactions that exist between the drug molecule and the nanocages . For these analyses, a graph of the reduced density gradient (RDG) versus the second eigenvalue of the electron density Hessian matrix (λ 2 ) and the electron density in atomic unit ρ­(a.u) (RDG against sign λ 2 ( r )­ρ­( r )) was plotted and visualized using the VMD program.…”

“…The NCI analysis was employed to further reveal the nature of the weak interactions that exist between the drug molecule and the nanocages. 97 For these analyses, a graph of the reduced density gradient (RDG) versus the second eigenvalue of the electron density Hessian matrix (λ 2 ) and the electron density in atomic unit ρ(a.u) (RDG against sign λ 2 ( r )ρ( r )) was plotted and visualized using the VMD program. The resulting scatter map is presented in Figure 8 , while a combined reduced density gradient (RDG) and electron localization function (ELF) isosurface plot is presented in Figure 8 for all studied complexes.…”

Structural Analysis of Some Pyrrolopyrimidine Derivatives and Examining their Binding Affinity against Cyclooxygenase-2 Enzyme

“…Here it is important to mention that the process of lead optimization of drug design could show benefits of employing structural modifications by evaluating the related descriptors, in which such results could help for making filtration of the structures for the specified purposes. Indeed, quantum-chemical approaches could reveal insightful information about the chemical compounds proposing further application for them based on such characteristic features [33][34][35][36][37]. For L1-L10 compounds, it could be expected that the activity for L9 and L10 should be in a characteristic mode in comparison with the reference CEL, in which such features could provide information for making filtration of the investigated compounds.…”

Interactions between favipiravir and a BNC cage towards drug delivery applications

“…The values of C q could show the localized electron density at the atomic sites with sensitivity to effects of any perturbations to the atomic sites especially for the interacting systems [ 43 – 45 ]. It is important to mention that several parameters are required for analyzing electronic structure features of matters, in which computer-based works could help to provide reliable results for approaching such goal [ 46 – 48 ].…”