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Solvent-assisted investigation of NLO responses of 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide cocrystal
In recent years, there has been a growing interest in cocrystals as potential materials for nonlinear optical (NLO) applications due to their...
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External electric field modulated second-order nonlinear optical response and visible transparency in hexalithiobenzene
External electric fields (EEFs) offer a unique opportunity to tune certain activity of molecules by orienting the alignment of the electric field...
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Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives
The present work explores the structural parameters and vibrational frequencies as well as molecular interactions of benzodiazepine derivatives, such...
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A New Strategy of bi-Alkali Metal Do** to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability
Nonlinear optical materials have gained immense scientific interest in the recent times owing to their vast applications in various fields....
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Possible NLO response and electrical/charge transfer capabilities of natural anthraquinones as p-type organic semiconductors: a DFT approach
ContextOrganic semiconductors (OSCs) have attracted a great deal of interest in recent days. There are various types of OSCs, among which small...
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Architectural View of Flexible Aliphatic –OH Group Coordinated Hemi-Directed Pb(II)-Salen Coordination Polymer: Synthesis, Crystal Structure, Spectroscopic Insights, Supramolecular Topographies, and DFT Perspective
AbstractWe serendipitously designed one novel 1D hetero-binuclear Zn(II)-Pb(II) coordination polymer, namely [(Zn)(Pb)(L)(η 1 –NCS)(η 1 –SCN)] n ( 1 ) from...
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Electronic, optical and spectroscopic properties of N-dialkyl-imidazolium hexafluorophosphate (CNMIM.PF6) ionic liquid crystal molecules investigated by computational methods
AbstractIn this present work, we calculate the electronic, spectroscopic and nonlinear optical properties (NLO) of N-dialkyl-imidazolium...
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A new isostructural halogenated chalcone with optical properties
Chalcones are organic compounds that present a number of properties. This study presents a comprehensive structural description of a new derivative...
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Alkali Metal Do** for Enhancement of Nonlinear Optical Properties of Dicyclopenta[4,3,2,1-ghi:4′,3′,2′,1′-pqr]perylene: A New Bowl-Shaped Fragment of Fullerene C70
AbstractThe electronic properties and the first static hyperpolarizability of a new bowl-shaped of C 70 fullerene, the...
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Pd-PEPPSI: X-ray Structure, Spectroscopic Analyses, and Quantum Mechanical Studies
AbstractPyridine enhanced precatalyst preparation stabilization and initiation (PEPPSI) complexes contain two halides, an unstable pyridine...
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Cu(II)-bis(benzoylacetonate) complexes as potential inhibitors for tubulin polymerization: synthesis, crystal structure, spectral characterization, HSA, DFT, molecular docking studies, and antioxidant activity
The reaction of 1-phenyl-1,3-butanedione, also known as benzoylacetone (bzac), with adequate copper salts (sulfate/acetate) at a molar ratio of 2:1...
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Polar and Helical Isomorphous Crystals of Proline Derivatives: Influence of a Fluorine Atom on the Electric Susceptibility
Two novel nonlinear optical isomorphous crystals of proline derivatives with alkyne functionality have been obtained (Boc-L-ProNH(CH 2 ) 2 CCH and...
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Correlating the charge density and structural fabrication of new organic dyes to create visible light harvesting materials with tunable NLO refining: insights from DFT
In this investigation, the new organic dyes (TDBR1–TDBR6) have been designed from a moiety, namely thienobenzodithiophene (TDB), using the density...
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DFT study of structural and electronic properties of 1,4-diarylcyclopenta[d] pyridazines and oxazines for non-linear optical applications
Polymer and molecular-based electronic materials incorporating heterocycles like thiophenes and pyrroles are attractive possibilities as substitutes...
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Optoelectrical, electronic, and thermodynamic DFT study of a carbon nanoring and its derivative: application as active layer material in organic solar cell performance improvement and nonlinear optics
Optoelectrical, electronic, and thermodynamic properties of {6}cycloparaphenylene ({6}CPP) and its derivative,...
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Tuning pyrrole oligomers for optoelectronic and anti-corrosion applications: a DFT/TDDFT study
The determination of optoelectronic properties for 15 pyrrole oligomers tagged with different donor and acceptor groups and their potential...
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Computational study of physicochemical, optical, and thermodynamic properties of 2,2-dimethylchromene derivatives
ContextA large number of heterocyclic compounds are used as drugs, mainly due to the duality of lipophilicity playing in hydrophobic interactions and...
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In Silico Modelling of Viscoelastic Surfactants: Towards NLO Response and Novel Physical Insights through Bridging Acceptor
Development of materials with promising nonlinear optical (NLO) properties is getting attention of both theoretical and experimental communities in...
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Structural, Spectroscopic and Molecular Characterization of an Asymmetric Schiff Base Compound
Abstract2-((E)-((2-(((E)-2-hydroxy-3-methylbenzylidene)amino)benzyl)imino)methyl)-6-methylphenol, C 23 H 22 N 2 O 2 , was synthesized by the reaction...
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Single-crystal X-ray, spectroscopy, quantum chemical calculations, and molecular docking investigation of ruthenium (II) polypyridyl complexes of curcumin as a potential chemotherapy drug in the treatment of malignant glioblastoma (GBM)
Two ruthenium polypyridyl complexes of the type [Ru(N^N) 2 (curc)](PF 6 ) where curc = curcumin;...
