Structural parameter-modulated nonlinear optical amplitude of acceptor–π–D–π–donor-configured pyrene derivatives: a DFT approach

Abstract

In the present study, organic pyrene-based derivatives were selected for NLO investigation.

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 .…”

Donor moieties with D–π–a framing modulated electronic and nonlinear optical properties for non-fullerene-based chromophores

“…28 The NBO 3.1 program package was used for the natural bond orbital (NBO) analysis by applying the above-mentioned level of DFT and the same basis set. 29 Time-dependent density functional theory (TDDFT) computations were accomplished at the M06/6-311G (d, p) level for the FMO, MEP, TDM, and UV-Vis spectral investigations. Gauss view 6.0 was used for organizing the input files.…”

Structure investigation, density functional theory, and biostudy of synthesized dihydrazone incorporating isatin moiety and its homo‐bimetallic complexes

“…[61] The calculated values for the separation energy (ΔE = E LUMO À E HOMO ) of the organized compounds displayed that the chelated compounds (2-8) are more reactive and less stable than the parent bis-hydrazone (HL). [62][63][64][65] The ionization potential (IP = À E HOMO ) is the energy necessary to remove an electron from a species, whereas the electron affinity (EA = À E LUMO ) is the energy liberalized when the system earn an extra electron. [66] The resistant of atom to a charge transfer can be measured by absolute hardness (η = [IPÀEA]/2), while the capability of an atom or group of atoms to receive electrons can be measured by the absolute softness (σ = 1/η).…”