Use of tetraphenyl (hydroxyl) imidazole for colorimetric detection of iodide: Optical properties, computational characterizations, NBO, QTAIM, and NCI-RDG analyses

Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine from 4‐chloroaniline and 2‐nitrobenzaldehyde

“…[ 68 ] There are significant interactions between the energies of the donor and the acceptor, and table S4 below represents these interactions. [ 69 ] Bonding LP(3)O17, LP(2)O18, and LP(2)O17 to antibonding *(N16‐O18), *(N16‐O17), and *(N16‐O18), respectively, results in the highest stabilization energies, with values of 160.46, 19.39, and 19.5, and corresponding occupancy values of 1.44523, 1.89583, and 1.89989.…”

“…[68] There are significant interactions between the energies of the donor and the acceptor, and table S4 below represents these interactions. [69] Bonding LP(3)O17, LP…”

Nanomaterial-based probes for iodide sensing: synthesis strategies, applications, challenges, and solutions

“…6a). 61 The development of novel and simple synthesis techniques for noble metal nanostructures, including gold and silver, has expanded the possibilities of sensing applications. The optical properties of the NPs, particularly their absorption and scattering characteristics, play a crucial role in this mechanism.…”

A computational mechanistic study on the Ni-catalyzed asymmetric alkynyl propyl hydroxyaminations: origin of enantioselectivity and further rational design

“…Therefore, unless otherwise stated, the BP86+ D3(BJ)/def2-TZVPP(IEFPCM, solvent = 1,4-dioxane)//BP86+D3(BJ)/ def2-SVP(IEFPCM, solvent = 1,4-dioxane) Gibbs free energies (in kcal mol À1 ) are used in the following discussion, while the electronic energies are also given in the related figures for reference. The figures of noncovalent interaction analysis were prepared by using VMD and Multiwfn 49,50 . Graphical structures are visualized using CYLview.…”