Theoretical Investigation of Jack-in-the-Box Electro-Optical Compounds: In-Silico Design of Mixed-Argon Benzonitriles Towards the Template of Clusters

Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration

“…FMO analysis is mostly used to explain different properties like reactivity, molecular interactions, electronic features, chemical stability, and charge transfer in different compounds. − Various chemists and physicists have exercised FMO investigation to expose the structural and geometrical characteristics of investigated systems. − The aptitude of a molecule to donate or accept the charge density is estimated through FMOs (HOMO and LUMO) energies. , Moreover, the energy gap between HOMO and LUMO ( E g = E LUMO – E HOMO ) is a key sign for nonlinear optical behavior of a compound and also used to gauge several parameters including chemical reactivity, ionization potential, chemical hardness, and chemical softness. A compound is considered soft, least stable, and highly reactive if it has a narrow HOMO–LUMO energy gap and vice versa. , FMO results of 1–4 are presented in Table .…”