Synthesis, characterization, electronic structure, and non‐linear optical properties (NLO) of Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) complexes with 5‐phenylazo‐8‐hydroxyquinoline using DFT approach

Abstract

5-phenylazo-8-hydroxyquinoline and its newly metal complexes with Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) metal ions have been prepared and characterized using different analytical techniques. The complexes are distorted octahedral binding via one oxygen and nitrogen atoms of the ligand; two/three coordinated water molecules. 1:1 complexes contain one chloride or OH − ion and some complexes have one or two water of hydration whereas 1:2 complexes contain only two coordinated water molecules in their coordination spheres. All complexes behave as neutral in dimethylformamide (DMF). The electronic structure and non-linear optical parameters NLO of the complexes (ML and ML2) are investigated theoretically at the B3LYP/GEN level of theory. The geometries of the studied complexes are non-planner. The calculated E HOMO and E LUMO energies of the studied complexes were used to calculate the global properties; hardness (η), global softness (S) and electronegativity (χ). The total dipole moment (μ tot ), static total and anisotropy of polarizability (α, Δα) and static first hyperpolarizability (β) values were calculated and compared with urea as a reference compound. The studied complexes show promising optical properties.

Understanding Contact Electrification at Water/Polymer Interface

“…CE results in a complex behavior ranging from the microscopic level to the macroscopic level, and only advanced computational studies can provide an accurate understanding [22][23][24]. DFT is the most successful method to simulate ground-state properties of materials, which, meanwhile, provides a well description on molecular orbitals and energy of polymers [25][26][27][28][29][30][31][32]. We use DFT to determine the HOMO-LUMO gap, electron affinity, etc., so as to clarify the CE mechanism of water/polymer interfaces.…”

Coumarin 102 excitation in aqueous media: contributions of vibronic coupling and hydration

“…As is known, TD-DFT is an effective tool for the theoretical study of excited states for a variety of organic compounds. [62][63][64][65] At the same time, it is known that the model of vertical transitions is rather crude since it does not consider vibronic coupling. 66 In particular, it does not allow one to obtain a calculated absorption or emission spectrum of an organic molecule in solution, corresponding in shape to an asymmetric (as, for example, in the case of C102, see below) experimental spectrum.…”

Synthesis, Identification, and Biological Study for Some Complexes of Azo Dye Having Theophylline

“…When this process is accompanied by a significant change in the dipole moment, that qualifies the material to be a candidate for high optic data storage [6]. e azo dye complexes such as azo quinoline dye and its complexes and rhenium complex based on the azo dye of iminopyridine exhibited significant nonlinear optical properties, and these properties play an important role in optical data storage and telecommunications [7][8][9]. e azo dyes have been received big attention as reagents to extract and determine the trace amount of metal ions in different samples [10][11][12].…”