Search
Search Results
-
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...
-
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...
-
Extraction of Natural Pigment Curcumin from Curcuma Longa: Spectral, DFT, Third-order Nonlinear Optical and Optical Limiting Study
Herein, we report the extraction of natural pigment curcumin from curcuma longa and their linear and third-order nonlinear optical (NLO)...
-
Synthesis, structural analysis, spectroscopic characterization and second order hyperpolarizability of 2-amino-4-methylpyridiniium-4-hydroxybenzolate crystal
Organic nonlinear optical (NLO) single crystals of 2-amino-4-methylpyridinium-4-hydroxybenzolate (2A4MP4HB) were grown by slow solvent evaporation...
-
A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties
Current research has focused on utilization of non-fullerene based organic materials for the advancement of nonlinear optical (NLO) based technology....
-
Exploration of key electronic and optical nonlinearity properties of synthesized salicylaldehyde based compounds via quantum chemical approach
Thiosemicarbazones are considered as emerging scaffolds for various research domains due to their diverse applications. Herein, novel...
-
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...
-
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...
-
Performance of density functional theory for calculating the electronic, static, and dynamic nonlinear optical properties of asymmetric (3E,5E)-3,5-dibenzylidene-piperidin-4-one derivatives
The electronic charge delocalization in organic compounds with a donor–acceptor system allows them to exhibit excellent nonlinear optical...
-
Synthesis, crystal structure, spectroscopic, hirshfeld surface, DFT and Z-Scan studies of NLO active 2-methylimidazolium 3-nitrophthalate (2MI3NP) single crystal
The transparent organic crystal of 2-methylimidazolium 3-nitrophthalate (2MI3NP) was grown by the slow-evaporation solution technique. The formation...
-
Synthesis, crystal structure, Hirshfeld surface, nonlinear optical properties and computational studies of Schiff based (E)-N'-(2,4-dimethoxybenzylidene) benzohydrazide single crystals for optoelectronic applications
Optically transparent organic single crystals of (E)-N'- (2,4-dimethoxybenzylidene) benzohydrazide (DMBBH) have been grown by slow evaporation...
-
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 ...
-
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...
-
Influence of lithium do** on optoelectronic, electronic, reactivity descriptors, thermodynamic and nonlinear optical properties of dibenzo[b,def]chrysene: insight by a DFT study
In this article, we predict the optimized structures, the frequency analysis, and determinate quantum chemical descriptors, optoelectronic and...
-
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)...
-
Exploration of nonlinear optical enhancement and interesting optical behavior with pyrene moiety as the conjugated donor and efficient modification in acceptor moieties
Herein, a series of new pyrene based hexylcyanoacetate derivatives ( HPPC1 – HPPC8 ) with A–π–D–π–D configuration were designed by end-capped modeling of...
-
Theoretical investigations of the electronic structure, spectroscopic (IR, Raman and UV–Vis), optoelectronic, thermodynamic and nonlinear optical properties of chromophores of 2-styrylquinoline and 2-(3-nitrostyryl)quinoline
Computational studies based on Density Functional Theory (DFT) and time-dependent DFT (TD-DFT) were used to determine molecular and thermodynamic...
-
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...
-
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...
-
Reverse saturable absorption induced third order nonlinear optical activity of creatinium 4-methylbenzene sulfonate single crystal
An effective organic creatinium 4-methylbenzenesulfonate (C4MBS) was synthesized and its structural, optical, mechanical, thermal and nonlinearity...
