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Theoretical Study, NBO Analysis, HOMO/LUMO and First Static Hyperpolarizability for the Structural Prediction of New 1X-tri-R-σ3λ3-Phosphacyclohexadienyl Anion Ligands Using DFT Calculations
Phosphacyclohexadienyl anions derived from phosphinine can be distinguished from related carbon-containing cyclohexadienyls by their ambidentate...
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Synthesis, characterization, solvatochromic, and electrochemical investigation of novel 4-methyl coumarin fused azo dyes as an NLO material and their biological studies
Herein, we synthesized novel 4-methyl coumarin-incorporated heterocyclic azo dyes, and structures were confirmed by analytical and spectroscopic...
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Structural, electrical, optical, and DFT studies of phenothiazine-based D–π–A frameworks for dye-sensitized solar cell applications
The phenothiazine-derivative dyes have been designed using phenothiazine group (donor part), thienothiophene (spacer part), and different acid groups...
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Comparative study of electronic, optoelectronic, optical, and thermodynamic properties of two ovalene molecules and their derivatives functionalized with potassium and chlorine atoms
In this work, we have investigated the electronic, optoelectronic, optical, and thermodynamic properties of the parent molecules diphenanthro...
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Impact of do** with organic dopants and mixed do** with alkali metals and organic dopants on the absorption, electronic, optoelectronic, thermodynamic and nonlinear optical properties of dibenzo[b,def]chrysene in gaseous media: DFT and TD-DFT studies
ContextIn this study, we evaluate the geometrical, absorption, optoelectronic, electronic, nonlinear optical (NLO) and thermodynamic properties of...
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Density functional theory investigation of photoelectric conversion in graphene quantum dot/Ir(III) complex nanocomposites: the influence of π-conjugation in cyclometalating ligands
AbstractUsing density functional theory (DFT), this study investigates the photoelectric performance of nanocomposites formed by coupling graphene...
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Kinetic, Mechanistic, and Quantum Chemical Study of Osmium(VIII)-Catalyzed Bromination of Paracetamol by Acidic N-Bromosuccinimide (Iodometric Titration)
AbstractThe kinetics and mechanism of osmium(VIII)-catalyzed oxidation of paracetamol (PAM) with N -bromosuccinimide (NBS) in acidic medium have been...
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Do** of some corannulenes of general formula C5n2H5n (n = 2,3,4) with boron–nitride (B–N) units at the rim position: applications in electronics, optoelectronics and nonlinear optics devices
The electronic, optoelectronic, linear and nonlinear optical (NLO) properties of some corannulenes of formula C 5n 2 H 5n (with n = [2,4]), doped with...
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Theoretical Study on Nonlinear Optical Properties of M3-Phenalenyl and M3O-Phenalenyl (M = Li, Na, K) Molecules
AbstractThe structure and nonlinear optical (NLO) properties of six novel molecular M 3 -phenalenyl (PLY) and M 3 O-PLY (M = Li, Na, K) designed by...
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Transition Metal Doped Boron Nitride Nanocages as High Performance Nonlinear Optical Materials: A DFT Study
In the current study, the exohedral do** of transition metals (TMs) in B 12 N 12 nanocages is explored as a new approach to enhance the NLO response...
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Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene
The present investigation highlights the two-dimensional design of several interesting superalkali-doped borophene derivatives for efficient...
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Enhancement of NLO properties of supersalt (Al(BH4)3)-doped graphene: a DFT study
In this work, pure and supersalt-doped graphene is evaluated by the density functional theory (DFT) to explore its optical and electronic...
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Electronic, non-linear optical, optoelectronic, and thermodynamic properties of undoped and doped bis (ethylenedithio) tetraselenafulvalene (BETS) (C10H8S4Se4) molecule: first study using ab initio investigation
We have performed the ab initio calculation of the undoped and doped molecules bis (ethylenedithio) tetraselenafulvalene (BETS). Carbone (C) atoms...
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Effect of charge transfer on the first hyper-polarizability of N,N-dimethylaniline and julolidine: a DFT based comparative study
ContextQuantum mechanical calculations involving electron correlation, frequency dispersion, and solvent effects were carried out to examine the...
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DFT investigation on the effect of the permutation of some electron donating and accepting groups in the charge transfer process within 2-((E)-[2-hydroxyphenyl)imino] methyl)phenol
A series of donor-π-acceptor type compounds derived from 2-((E)-[2- hydroxyphenyl)imino] methyl)phenol have been studied herein for potential...
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Synthesis, Light Harvesting Efficiency, Photophysical and Nonlinear Optical Properties of 3-(5-(4-hydroxybenzylideneamino)naphthalen-1-yliminomethyl)phenol: Spectroscopic and Quantum chemical approach
In this study, a new Schiff base, 3-(5-(4-hydroxybenzylideneamino)naphthalen-1-yliminomethyl)phenol, has been synthesized via one-pot two-step...
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Synthesis and third-order nonlinear properties of D-A-D structure acridone derivatives
Six acridone derivatives with 2,7-bis-substituted D-A-D structures were designed and synthesized. Z-scan technology and DFT theoretical calculations...
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Exohedrally and endohedrally doped calix-4-pyrrole surface by alkali and alkaline earth metals for potential applications as high-performance NLO materials
The recent study is focused on the exploration of properties related to the optical as well as nonlinear optical (NLO) applications by do** of...
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A DFT and TD-DFT study of charge transport and non-linear optical properties of N-(4- methoxybenzylidene)isonicotinohydrazone, 2,2’-bipyridine and their Fe2+, Ni2+, Cu2+, Pd2+ and Pt2+ complexes
Herein is presented a theoretical study of the non-linear optical and charge transport properties of N-(4-methoxybenzylidene)isonicotinohydrazone...
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Exohedrally and endohedrally doped 15-crown-5 (a crown ether) surface by metals for potential applications as high-performance NLO materials
The computational simulations of nonlinear optical (NLO) characteristics of silver (Ag) and alkaline earth metals (Be, Mg, and Ca) doped 15-crown-5 ( 15C5...
