Electronic structure investigation of the stability, reactivity, NBO analysis, thermodynamics, and the nature of the interactions in methyl-substituted imidazolium-based ionic liquids

Modeling of Re(I) tricarbonyl complexes against SARS-CoV-2 receptor via DFT, in-silico molecular docking, and QSAR

“…The density of states (DOS) and partial density of states (PDOS) studies of the selected complexes was conducted to elucidate and gain deeper insight about the electronic structure along with the distribution of molecular orbitals with their associated energies with a complex [ 42 , 43 ]. The DOS and PDOS plots of the studied complexes are presented in Figure 6 .…”

Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives

“…The Multifunctional analyzer dev 2.7 was used for the investigation of the quantum theory of atom-in-molecules (QTAIM) which is the most popular theory for investigation of H-bonds at electronic structure level. 38,39 Intramolecular H-bond is one of the most notable features which could affect relative stability and reactivity among the various studied compounds. In this theory, critical points are the positions where gradient of electron density ρ is zero, which can be further classified according to the sign of eigenvalues of Hessian matrix of ρ .…”

Theoretical investigation of the structural, optoelectronic, and the application of waste graphene oxide/polymer nanocomposite as a photosensitizer

“…QTAIM calculations have been used to further describe the type of intermolecular interactions between GO and polymers in GO-PPV, GO-PPy, GO-PVA, and GO-PVP nanocomposites, in QTAIM analysis [28,29], the electron density ρ(r) is of great importance in that it provides the basis upon which some set of parameters can be determined, and most importantly, it determines the general shape and properties of atoms and materials. The calculated values of the electron density ρ(r) and other parameters such as the Laplacian of electron density 2  ρ (r), Kinetic electron density G(r), potential electron density V(r), and total electron density H(r), at their bond critical points (BCP) [30,31] for all the nanocomposites are summarized in table 6. From the analysis, the values of electron densities for all the nanocomposites at BCP are found to be 0.3208, 0.1174, and 0.1176 a.u for GO-PPV nanocomposite, 0.2233 and 0.1176 a.u for GO-PPy nanocomposite, 0.1071 a.u for GO-PVA nanocomposite, and 0.3066, 0.8693, 0.4555 a.u for GO-PVP nanocomposite.…”