Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach

Abstract

V-series nerve agents are very lethal to health and cause the inactivation of acetylcholinesterase which leads to neuromuscular paralysis and, finally, death. Therefore, rapid detection and elimination of V-series nerve agents are very important. Herein, we have carried out a theoretical investigation of carbon nitride quantum dots (C2N) as an electrochemical sensor for the detection of V-series nerve agents, including VX, VS, VE, VG, and VM. Adsorption of V-series nerve agents on C2N quantum dots is explored at M05-2X/6-31++G(d,p) level of theory. The level of theory chosen is quite adequate in systems describing non-bonding interactions. The adsorption behavior of nerve agents is characterized by interaction energy, non-covalent interaction (NCI), Bader’s quantum theory of atoms in molecules (QTAIM), frontier molecular orbital (FMO), electron density difference (EDD), and charge transfer analysis. The computed adsorption energies of the studied complexes are in the range of −12.93 to −17.81 kcal/mol, which indicates the nerve agents are physiosorbed onto C2N surface through non-covalent interactions. The non-covalent interactions between V-series and C2N are confirmed through NCI and QTAIM analysis. EDD analysis is carried out to understand electron density shifting, which is further validated by natural bond orbital (NBO) analysis. FMO analysis is used to estimate the changes in energy gap of C2N on complexation through HOMO-LUMO energies. These findings suggest that C2N surface is highly selective toward VX, and it might be a promising candidate for the detection of V-series nerve agents.

Theoretical Study of Dodecafluorophenylene-Based Superalkalides with Significantly High NLO Response

“…All simulations were carried out using Gaussian 09 package and optimized geometries were visualized through GaussView 5.0. , The geometries of all of the structures under analysis were optimized with the M06-2 X /6-31+G­(d,p) method. The method of selection here was based on literature study, which reflects a higher accuracy of Minnesota functionals in estimating the noncovalent interactions using 6-31+G­(d,p) basis sets .…”

Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study

“…In the studied TM@C 60 complexes, the reactants and products are minima with no negative frequency is present, while TSs are corroborated from the presence of single negative frequencies. Moreover, the studied TSs are further confirmed from associated eigenvectors, which display the motion along the reaction coordinates. , The visualization of optimized geometries is done with the help of GaussView package and Chemcraft software. − …”

Investigating the drug carrying ability of Al and Ga doped B12N12 nanocages for 5-fluorouracil based on DFT

“…Then, 56% of the exact HF exchange energy M05-2X 58 double hybrid functional and the 6-31G(d) 59,60 divided valence basis set were used to calculate the solvation free energy (E solv ) of the complexes in the solvation model based on the density(SMD) solvent model, water (e = 78.30) is selected as the solvent, using: 61,62 E solv = E water À E gas (8) where E Solv is the single point energy calculated using the water solvent model and E gas is the single point energy calculated in the gas phase. Finally, the charge transfer between the 5Fu drug and MB11N12 nanocages during adsorption was investigated by DOS 63 and NBO 64 analyses.…”

“…The adsorption energy E ads between the 5F drug and the MB11N12 nanocages and their basis set superposition errors (BSSEs) were calculated by using eqn (1): 55 E ads = E MB11N12-5Fu − ( E MB11N12 + E 5Fu ) + E BSSE Furthermore, to better investigate the impact of the adsorption of the 5Fu drug on the electronic characteristics of MB11N12, some quantum chemical descriptors were calculated using the highest occupied molecular orbital energy E HOMO and the lowest unoccupied molecular orbital energy E LUMO , as shown in eqn (2)–(7): 56 μ = ( E HOMO − E LUMO )/2 η = ( E LUMO − E HOMO )/2 ω = μ 2 /2 η S = 1/2 η Δ N = ( μ MB11N12 − μ 5Fu )/( η MB11N12 + η 5 Fu)In order to test whether the adsorption of the 5F drug on MB11N12 nanocages conforms to thermodynamic laws, the adsorption enthalpy (Δ H ) and the Gibbs free energy changes (Δ G ) at standard temperature and pressure were calculated by eqn (7): 57 Δ H = H MB11N12-5Fu − ( H MB11N12 + H 5Fu )Δ G = G MB11N12-5Fu − ( G MB11N12 + G 5Fu )Then, 56% of the exact HF exchange energy M05-2X 58 double hybrid functional and the 6-31G(d) 59,60 divided valence basis set were used to calculate the solvation free energy ( E solv ) of the complexes in the solvation model based on the density(SMD) solvent model, water ( ε = 78.30) is selected as the solvent, using: 61,62 E solv = E water − E gas where E Solv is the single point energy calculated using the water solvent model and E gas is the single point energy calculated in the gas phase.…”