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Theoretical study of electronic and nonlinear optical properties of novel graphenylene-based materials with donor–acceptor frameworks
A new functionalized graphenylene-based structure was designed by adsorbing of alkali metals M 3 and superalkali M 3 O (M = Li, Na, K) on graphenylene...
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Hyperpolarizability studies and Hirshfeld surface analysis of two heterocyclic chalcones
In this work, the nonlinear optical (NLO) properties of two heterocyclic chalcones, (E)-1-(5-chlorothiophen-2-yl)-3-(thiophen-2yl)-2-propen-1-one...
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Hydrogen-bonded structure and optical nonlinearities in the proton-transfer complex of 8-hydroxy-5-nitroquinoline with ρ-toluenesulfonic acid
Single crystals of 8-hydroxy-5-nitroquinolinium p -toluene sulfonate (HNT) were grown by the slow evaporation solution growth technique. The structure...
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DFT computational study of optical properties for bis-Schiff bases of 8-aminoquinoline derivatives and furan-2, 3-di-carbaldehyde
Optimization of nine bis-Schiff bases derived from 5-substituted-8-aminoquinoline ( I ) and furan-2, 3-di-carbaldehyde ( II ) molecules was performed...
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DFT Computational Analysis of Photophysical (Linear and Non-linear) and Photochemical Parameters for the Design of New Coumarins as Photocatalyst
Photocatalysis promotes eco-friendly reactions under mild conditions, and among photocatalytic agents are dyes, which have good redox potential in...
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Self-assembly for hybrid biomaterial of uridine monophosphate to enhance the optical phenomena
Solving the structural behavior of RNA is a big challenge for understanding researchers and biogenetic engineers. We used the coordination tool to...
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Enhancement of nonlinear optical response of 26Adamanzane by do** with alkali metals exohedrally and alkaline earth metals endohedrally: a DFT study
The quest for nonlinear optical (NLO) crystals, which are essential for future optical understanding, detailed evaluations, and present laser...
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Theoretical study of the stability and reactivity of nitro-coumarins and amino-coumarins by DFT method
The nitration reaction was applied to synthesize new substituted coumarin derivatives which undergo a reduction reaction to give the corresponding...
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Molecular structure, spectroscopic investigation, frontier molecular orbital and global reactivity descriptors analysis of 2-(2-Nitrovinyl) thiophene for anti-corrosion and DSSC applications
Experimental and theoretical studies of 2-(2-Nitrovinyl) thiophene were conducted using density functional theory (DFT/B3LYP) at 6-311G basis sets...
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Principle component analysis for nonlinear optical properties of thiophene-based metal complexes
The simulation of molecular descriptors of thiophene-based metal complexes has been performed using Gaussian 03 and Atomistic toolkit Virtual Nanolab...
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A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3)
Theoretical study of super salt doped on B 12 N 12 was conducted using density functional theory. B3LYP is used with basis set LanL2DZ (a suitable basis...
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Synthesis, crystal structure, Hirshfeld surface analysis, energy framework, NBO-NLO analysis of new ethyl 2-benzoyl-3,3-bis(methylthio)acrylate
The current study focuses on the synthesis of a new organic compound namely, ethyl 2-benzoyl-3,3-bis(methylthio)acrylate, whose structural...
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Remarkable electronic and NLO properties of bimetallic superalkali clusters: a DFT study
Excess electron compounds possess remarkable first hyperpolarizabilities ( β o ) which make them potential candidates for next-generation nonlinear...
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Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior
A new complex named HMNd has been basically designed by do** rare-earth neodymium metal inside the hexamine surface HM. Density functional theory...
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Physico-Chemical Characterization of a New Hybrid Material (NH4)2(C6H18N2)[H2P2Mo5O23]·H2O: Quantum Chemical and Comparative Studies with Homologous (C6H18N2)2[H2P2Mo5O23]·H2O
The synthesis and solid-state characterization of a new hybrid polyoxometalate of formula (NH 4 ) 2 (C 6 H 18 N 2 )[H 2 P 2 Mo 5 O 23 ]·H 2 O (POM 2) were carried out by...
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Theoretical study of the boron-nitrogen (B-N) effects on electronic, optoelectronic, linear, and nonlinear optical properties of cyclo[2N]carbon series
This work focuses on the electronic, optoelectronic, and nonlinear optical properties of the cyclo[2N]carbon series (C 10 , C 12 , C 14 , C 16 , C 18 , C 20 , C 22 ...
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Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study
This study investigates the supramolecular interactions between perylene diimides (PDI) and nucleotides, specifically adenosine monophosphate (AMP)...
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Theoretical investigations on electronic structure and optoelectronic properties of vinyl fused monomeric and oligomeric benzimidazole derivatives using DFT and TDDFT techniques
ContextThe present work encompasses the theoretical investigation of 14 benzimidazole-based (seven vinyl fused monomeric benzimidazole (VFMBI) and...
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Novel pull–push organic switches with D–π–A structural designs: computational design of star shape organic materials
The structural alteration with π-linkers was used to design a donor–acceptor type series of...
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Chromophores with quinoxaline core in π-bridge and aniline or carbazole donor moiety: synthesis and comparison of their linear and nonlinear optical properties
Two new D—π—A chromophores with the tricyanofuranyl acceptor (A), an amphi -divinyl quinoxaline π-electron conjugated bridge, and the carbazole or...