Photoinduced electron transfer process on emission spectrum of N,N′-bis(salicylidene)-1,2-phenylenediamine as a Mg2+ cation chemosensor: A first principle DFT and TDDFT study

Schiff Bases and Multidentate Organic Compounds as Fluorescent Sensors of Al3+: Photophysical, Fluorescent Bioimaging and the Mechanisms

“…[168][169] Thus, Metal-to-Ligand Charge Transfer (MLCT) happens through the electron transfer from molecular orbitals with a metal character to those with a ligand character. [170][171] Also, Ligand-to-Metal Charge Transfer (LMCT) happens in the opposite direction, which is very common in metals with orbitals available for accepting electrons from the ligands. [168,170,172] Schematic representation of the effect of π bonding on the ligand-field splitting parameter and chargetransfer transitions involving a hypothetical octahedral complex is displayed in Figure 49.…”

“…If the energies of the orbitals centered on the ligand and metal are similar, then charge‐transfer bands can be observed during the excitation, and the direction of this electron transfer is determined by the relative energy levels of these orbitals [168–169] . Thus, Metal‐to‐Ligand Charge Transfer (MLCT) happens through the electron transfer from molecular orbitals with a metal character to those with a ligand character [170–171] . Also, Ligand‐to‐Metal Charge Transfer (LMCT) happens in the opposite direction, which is very common in metals with orbitals available for accepting electrons from the ligands [168,170,172] .…”

“…[170][171] Also, Ligand-to-Metal Charge Transfer (LMCT) happens in the opposite direction, which is very common in metals with orbitals available for accepting electrons from the ligands. [168,170,172] Schematic representation of the effect of π bonding on the ligand-field splitting parameter and chargetransfer transitions involving a hypothetical octahedral complex is displayed in Figure 49. Metal-ligand interaction can cause the split of the d-orbitals (e g and t 2 ).…”

Photochemical Synthesis of Atomically Precise Ag Nanoclusters

“…Thus, the hole and electron distribution of four representative amines (Et 3 N, 4fluoroaniline, p-anisidine, and 4-methylpyridine) and silver ions was studied by time-dependent density functional theory (TD-DFT, Figure 4). 47,48 The results indicated that for major excitation of Ag + -attached Et 3 N or p-anisidine, there is an evidently large separation of hole and electron distributions (Table S1). For 4-fluoroaniline and 4-methylpyridine, the separation degrees (t index) are negative, implying holes and electrons are not substantially separated.…”

Structure and Electronic Properties of Metalloboranes with General Formula Cp*3(μ‐H)M3B8H8 (M=Cr, Mo and W): The Effect of the Size of the Metal

“…The optical properties of the metal complexes are very important in several applications such as radio-imaging, [6,63,64] pharmacophores, [7] in photocatalysis, [65] among others. [66][67][68] In this sense, the UV-Vis absorption spectra of the studied compounds were computed to the best of our knowledge of the optical properties which are not previously reported in the studied compounds, therefore all the reported data has a predictive character. In the supplementary information are all the 100 calculated transitions and the molecular orbitals isosurface involved in the main electronic transitions (see Tables S3-S5 and Figures S1-S4 in SI)).…”