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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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Crystal growth, vibrational assignments, Z-scan studies and quantum chemical investigation on 2-methylimidazolium hydrogen d-tartrate (2MIMDT) single crystal: a promising candidate for NLO applications
Good quality single crystal, 2-Methylimidazolium d -tartrate (2MIMDT) (C 8 N 2 O 6 H 12 ) was grown by slow evaporation solution growth method. The properties...
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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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Investigation on the crystal growth, physicochemical, quantum chemical, and third harmonic generation properties of diisopropylammonium hydrogen phthalate single crystal
Diisopropylammonium hydrogen phthalate (DIPAPH) crystal was grown at room temperature using a slow evaporation method. The intramolecular O–H…O...
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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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Theoretical Investigations on Structural, Optical and Vibrational Properties of Pyridine 3-Carboxylic Acid Adsorbed on a Silver Cluster
Interaction between pyridine 3-carboxylic acid (PyCA) and a silver nanocluster (Ag 3 ) is examined using density functional theory (DFT) with a...
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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...
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Optimized nonlinear optical (NLO) response of silicon carbide nanosheet by alkali metals do**: a DFT insight
AbstractAlkali metal (M = Li, Na, K)-doped silicon carbide nanosheets (M@SiCNs) have been theoretically investigated to evaluate their geometries,...
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Structural and spectroscopic characterization, electronic properties, and biological activity of the 4-(3-methoxyphenyl)piperazin-1-ium 4-(3-methoxyphenyl)piperazine-1-carboxylate monohydrate
In this study, 4-(3-methoxyphenyl)piperazin-1-ium 4-(3-methoxyphenyl)piperazine-1-carboxylate monohydrate was synthesized and characterized by using...
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A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections
An experimental and theoretical study based on DFT/TD-DFT approximations is presented to understand the nature of electronic excitations, reactivity,...
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Ab initio electrical properties of CO2: polarizabilities, hyperpolarizabilities, and multipole moments
We present ab initio calculations of the polarizability, hyperpolarizability, quadrupole moment, and hexadecapole moment of CO 2 . Our calculations...
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Chemical Reactivity, Topological Analysis, and Second-Order Nonlinear Optical Responses of M3O@Al12N12: A Quantum Chemical Study
AbstractThe chemical reactivity, the structural and electronic properties, static and dynamic hyperpolarizabilities of five Li 3 O@Al 12 N 12 isomers ( A – E ...
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Synthesis of a novel organic chromophore (HCzN) for photophysical and nonlinear optical response showing its potential in photonic applications
The present article demonstrates the photophysical and nonlinear optical studies of the chromophore...
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Structural and Electronic (Absorption and Fluorescence) Properties of a Stable Triplet Diphenylcarbene: A DFT Study
A triplet diphenylcarbene, bis[3-bromo-5-(trifluoromethyl)[1,1'-biphenyl]-4-yl]methylidene (B3B), with exceptional stability was discovered by...
