Probing the adsorption behavior of oxazole and isoxazole heterocyclic compounds onto B₁₂N₁₂ nanocluster surface in gas and aqueous mediums through DFT calculations

Abstract

The adsorption of oxazole and isoxazole molecules over the pristine B 12 N 12 nanocluster is investigated in terms of its geometric, the adsorption energies and the electronic properties using density functional theory calculations.The results indicate that the pristine cluster effectively chemisorbs with the oxazole and isoxazole molecules through their nitrogen atoms; whereas the interaction through the oxygen atoms is not considerable. The HOMO-LUMO gap of the cluster decrease by the adsorption of heterocycle rings. The role of solvent in improving the adsorption properties over the B 12 N 12 surface is also considered. The obtained adsorption energies in aqueous medium are more negative than gas phase implied to the stability of the B 12 N 12 / heterocycles complexes in the aqueous medium. Indeed, the interactions of some oxazole and isoxazole derivatives with this cluster are also investigated. The current study provides the knowledge about the performance of the B 12 N 12 cluster in adsorbing oxazole and isoxazole moleculest.

Theoretical Study on the Nonlinear Optical Property of Boron Nitride Nanoclusters Functionalized by Electron Donating and Electron Accepting Groups

“…To investigate the effect of environment on the D–A functionalized B 12 N 12 nanocluster, the role of solvent in the NLO properties of the molecules is also considered here. Hamooleh et al showed that aqueous solvent influences the adsorption properties of oxazole and isoxazole molecules over the surface of the B 12 N 12 nanocluster . They revealed that in aqueous solvent the thermodynamic stability increases for heterocyclic/B 12 N 12 complexes.…”

“…Hamooleh et al showed that aqueous solvent influences the adsorption properties of oxazole and isoxazole molecules over the surface of the B 12 N 12 nanocluster. 45 They revealed that in aqueous solvent the thermodynamic stability increases for heterocyclic/B 12 N 12 complexes. In this work we also calculate the first hyperpolarizability of the studied complex in water (ε = 78.4) represented in Table 3.…”

First‐principles study of the adsorption of flavonoids on graphene oxide

“…To make clear solvent effect on the interaction between GO and flavonoids, polarized continuum model (PCM) [ 25,26 ] was adopted in the calculation. All the geometry optimizations and the corresponding vibrational frequencies in solvents were performed with M06‐2X/6‐31G(d) based on the stable structures obtained in the gas phase.…”

“…[23] NBO analysis was adopted to investigate the charge transfer between GO and flavonoids, which is calculated from the charge concentration of flavonoids after and before adsorption. [24] To make clear solvent effect on the interaction between GO and flavonoids, polarized continuum model (PCM) [25,26] was adopted in the calculation. All the geometry optimizations and the corresponding vibrational frequencies in solvents were performed with M06-2X/6-31G (d) based on the stable structures obtained in the gas phase.…”

Computational insights into the coupling mechanism of benzoic acid, phenoxy acetylene and dihydroisoquinoline catalyzed by silver ion as polarizer and stabilizer

“…The highly parameterized M06-2X functional [24][25][26][27][28] was also employed to describe the coupling of the following coupling reaction of the generated α-acyloxy enol ester and dihydroisoquinoline without transition metals, and was compared with the M06-L results. Both the M06-L [29][30][31] and M06-2X [32,33] functionals can obtain reliable relative energies in describing noncovalent interactions. Moreover, M06-L can provide accurate information for reaction systems containing transition metals, and M06-2X has good performance in describing the main-group thermochemistry.…”