Computational investigation of interaction between titanocene dichloride and nanoclusters (B12N12, B12P12, Al12N12 and Al12P12)

Abstract

This study investigated the interactions between B12N12, B12P12, Al12N12 and Al12P12 nanoclusters and titanocene dichloride anticancer drug complex using B3P86 functional. The bonding interaction between the nano-clusters and anticancer drug were examined through energy decomposition analysis (EDA). A good quadratic equation between interaction energy and molar volume (Vm) were provided. Charge transfer between fragments were illustrated with electrophilicity-based charge transfer (ECT). According to calculations, the values of heat of formation of the studied systems were negative (exothermic), which shows that these molecules are thermodynamically stable. The relationship between molar refractivity (MR) and Vm presented linear correlation.

Assessing the Performance of Al12N12 and Al12P12 Nanostructured Materials for Alkali Metal Ion (Li, Na, K) Batteries

“…As observed in Table , the Laplacian of electron energy density has positive values from the studied surfaces, i.e., ∇ 2 (r) > 0; this indicates the accumulation of the electron density in the region of two bounded atoms in agreement with ref . It is observed from Table that ∇ 2 ρ­(r) > 0 and H (r) > 0 indicate a weak covalent interaction, i.e., a strong electrostatic bond, while ∇ 2 ρ­(r) > 0 and H (r) < 0 indicate a medium strength or partially covalent bond since the value of H (r) is negative for the interaction between AlN–Na + . The bonds and ∇ 2 (r), H (r) values are given as N 19 –K 25 (0.1411, 0.2900); N 19 –K 25 (0.1163, 0.3122); N 19 –Li 25 (0.3432, 0.1124); N 19 –Li 25 (0.3184, 0.1124); N 18 –Na 25 (0.1887, 0.7769); N 18 –Na 25 (0.4864, −0.5420); P 16 –K 25 (0.5078, 0.1584); P 17 –K 25 (0.5073, 0.1584); P 17 –K 25 (0.3535, 0.1316); P 16 –Li 25 (0.1036, 0.4569); P 17 –Li 25 (0.1035, 0.4567).…”

“…The method was developed by Bader et al It is an approach that deals with the parameters of the topological study. The QTAIM provides information surrounding the property of molecules at a point called the bond critical point (BCP) . Bader’s quantum theory of atom-in-molecule analysis was employed for the computation of the topological parameters which includes the density of all electron ρ­(r), Laplacian of electron density ∇ 2 ρ­(r), Lagrangian kinetic energy G (r), Hamiltonian kinetic energy K (r), potential energy density V (r), and the energy density H (r); these parameters enable us to determine the interactions and the bond formed between lithium ion, sodium ion, potassium ion and the studied nanocages of aluminum nitride (Al 12 N 12 ) and aluminum phosphide (Al 12 P 12 ).…”

“…It is observed from Table 6 that ∇ 2 ρ(r) > 0 and H (r) > 0 indicate a weak covalent interaction, i.e., a strong electrostatic bond, while ∇ 2 ρ(r) > 0 and H (r) < 0 indicate a medium strength or partially covalent bond since the value of H (r) is negative for the interaction between AlN–Na + . 37 The bonds and ∇ 2 (r), H (r) values are given as N 19 –K 25 (0.1411, 0.2900); N 19 –K 25 (0.1163, 0.3122); N 19 –Li 25 (0.3432, 0.1124); N 19 –Li 25 (0.3184, 0.1124); N 18 –Na 25 (0.1887, 0.7769); N 18 –Na 25 (0.4864, −0.5420); P 16 –K 25 (0.5078, 0.1584); P 17 –K 25 (0.5073, 0.1584); P 17 –K 25 (0.3535, 0.1316); P 16 –Li 25 (0.1036, 0.4569); P 17 –Li 25 (0.1035, 0.4567). The results show that the bonds between lithium ion, potassium ion, and nanocages are strong electrostatic bonds and the bonds between sodium ion and nanocages are partially covalent bond in the Al 12 N 12 surface.…”

“…It is observed from Table 6 that ∇ 2 ρ(r) > 0 and H(r) > 0 indicate a weak covalent interaction, i.e., a strong electrostatic bond, while ∇ 2 ρ(r) > 0 and H(r) < 0 indicate a medium strength or partially covalent bond since the value of H(r) is negative for the interaction between AlN−Na + . 37 The bonds and ∇ The results show that the bonds between lithium ion, potassium ion, and nanocages are strong electrostatic bonds and the bonds between sodium ion and nanocages are partially covalent bond in the Al 12 N 12 surface. The results also confirm that in the Al 12 P 12 surface the bonds between lithium ion, potassium ion, and sodium ion are all strong electrostatic bonds.…”