Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)

Abstract

Herein, the Kohn‐Sham K density functional theory (DFT) approach has been employed to investigate the adsorption and sensing efficacy of C23X (X=Zn, Ti, Ni, Fe, and Cr) nanoclusters towards a selected organochlorine derivative (chloronaphthalene). CLN@C23Ti (T1) and CLN@C23Cr (C1) complexes indicated stronger adsorption as confirmed by the adsorption energy values of −68.3384 and −49.3581 Kcal/mol. Also, higher change in charge transfers of −1.7134 and −1.0414 observed in C1 and T1 complexes respectively and this result was further strengthened by dipole moment analysis. C23Ti and C23Cr surfaces reflect higher dipole moment of 5.7126 and 4.7552 D respectively, indicating higher charge separation and stronger interactions upon the adsorption of chloronaphthalene (CLN). Rich blue color possessed by all complexes in the 3D isosurface of the Reduced Density Gradient (RDG) plots, signifies the presence of a very strong force of attraction as a result of hydrogen bond interaction. These results are consistent with the topological analysis and those of sensing mechanisms, thus, leading to a conclusive scientific report that C23Ti and C23Cr nanoclusters exhibit relatively better sensing efficacy for the detection of CLN. Hence, it can be employed in coupling future sensor device for CLN molecule.

Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas

“…36 Structural investigations may not provide complete insight into the intermolecular interactions due to the fact that atoms are characterized by different sets of traits that have differences with relatively small limits. 37,38 The information on the properties of the molecule at bond critical points (BCPs) is provided by QTAIM. 39 The point at which the rst derivative of the charge density (density of all electrons) vanishes is called the critical point.…”

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

“…Distinct features can also be crated via this analysis by material scientist. The most prevalent types of non‐covalent interactions include hydrogen bonding, van der Waals forces, electrostatic interactions, and hydrophobic interactions [93] . When a hydrogen atom is attracted to an electronegative atom, such as oxygen or nitrogen, hydrogen bonding occurs.…”

“…The most prevalent types of non-covalent interactions include hydrogen bonding, van der Waals forces, electrostatic interactions, and hydrophobic interactions. [93] When a hydrogen atom is attracted to an electronegative atom, such as oxygen or nitrogen, hydrogen bonding occurs. Van der Waals forces are attractive forces that emerge from changes in electron density between two or more molecules.…”

Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug

“… in equation (16) , several important parameters are defined: K represents the rate constant, A is the pre-exponential factor, Ea denotes the activation energy, R stands for the universal gas constant, and T represents the absolute temperature. Furthermore, equation (17) is employed to determine the fraction of electron transfer, which serves as an indicator of the electronegativity and chemical hardness in both the surface and the adsorbed interaction [ 85 ] . …”