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New push–pull ladder-type chromophores with large hyperpolarizability for nonlinear optical application
A novel series of ladder-type chromophores TA0-5 with strong donor and acceptor were designed and theoretically investigated for applications in...
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Single alkali metal-doped hexalithioborazine complexes with exceptionally high value of polarizability and first hyperpolarizability: a DFT-based computational study
Alkali atom-doped hexalithioborazine (B 3 N 3 Li 6 -M) as a novel class of super-alkali complex has been investigated for their exceptionally high...
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Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study
A suitable substitution of carbazole with a π-spacer group like cyanoethynylethene offers exciting future opportunities in terms of smart nonlinear...
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Exploring the effect of complexant on remarkably high static and dynamic second hyperpolarizability of aziridine-based diffuse electron systems: a theoretical study
Effects of complexant number on static and dynamic second hyperpolarizability of diffuse electron systems comprising aziridine (complexant) and...
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Superalkali-doped borazine and lithiated borazine complexes: diffuse excess electron and large first-hyperpolarizability
A number of superalkali (M 3 O / M 3 S; M = Li, Na, K)-doped borazine and hexalithio borazine complexes are considered for the theoretical study of their...
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Optimized Molecular Geometries, Internal Coordinates, Vibrational Analysis, Thermodynamic Properties, First Hyperpolarizability and HOMO–LUMO Analysis of Duroquinone Using Density Functional Theory and Hartree–Fock Method
AbstractThe FTIR and FT-Raman spectra of Duroquinone have been recorded in the regions 4000–400 and 3500–50 cm –1 respectively. Using the observed...
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Solvent Effect on the Nonlinear Optical Property in Cr(CO)3L Complexes (L = η6-Benzene and η6-Graphene): A Theoretical Study
AbstractThe present research, Cr(CO) 3 L complexes (L = η 6 -Benzene and η 6 -Graphene) were optimized at the B3LYP*/LANL2DZ level of theory. Stability of...
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Molecular modeling and investigation of optoelectronic behaviour of metal substituted triamantane
The electronic properties, absorption spectra, and nonlinear optical properties of triamantane substituted with alkali metals were investigated. Upon...
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Design of a few end-capped donor–acceptor inorganic–organic hybrid Nickel dithiolene derivatives for efficient NLO response
The NLO property of a few designed inorganic–organic hybrid materials based on Nickel dithiolenes end-capped with donor–acceptor groups has been...
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Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study
ContextIn this study, we have developed four new chromophores (TM1–TM4) and performed quantum chemical calculations to explore their nonlinear...
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The second-order nonlinear optical properties of novel triazolo[3,4-b] [1, 3, 4] thiadiazole derivative chromophores using DFT calculations
Many organic chromophores possess excellent nonlinear optical (NLO) properties. In spite of this, the performance of these chromophores in...
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Crystal Structure, Hirshfeld Surface, Vibrational Study, Optical Properties and Biological Activities of a Novel Hybrid Material 2-Methylpiperazine-1,4-Dium Tetrachlorocobaltate(II) based on DFT Calculation
A new (C 5 H 14 N 2 )CoCl 4 compound was synthesized by slow evaporation at room temperature. Asymmetric unit of this compound consists of one tetrahedral...
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Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges
ContextThe present study accounts for the quantum chemical and nonlinear optical properties of the combination of para -aminobenzoic acid and...
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Nonlinear optical properties of azo sulfonamide derivatives
ContextThe present work deals with the linear and nonlinear optical properties such as the dipole moment, polarizability, total hyperpolarizability,...
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Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications
Herein, we examined the nonlinear optical properties of thia[7&8]circulenes ( 1 – 18 ). Circulenes are the building blocks of various nanomaterials such...
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Stability, Electronic and Optical Properties of Irida-Naphthalene and Irida-Azulene: A Computational Investigation
AbstractIn this work, computational investigation of the stability, structural and electronic properties of irida-naphthalene and irida-azulene...
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Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties
Organic complexant hexamine (hexamethylenetetramine, HMTA) is doped with alkaline earth (AE) metals, and new complexes are designed systematically to...
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Synthesis, structure, Hirshfeld surface analysis, and computational studies of 2-amino-5-nitropyridine-2,4-dinitrophenol cocrystal
A supramolecular cocrystal of 2-ammino-5-nitropyridine (ANP) with 2,4-dinitrophenol (DNP) has been successfully grown by the slow evaporation...
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Investigations on thermal, dielectric, and quantum chemical calculations of 2-amino-5-chloropyridinium 4-aminobenzoate: a nonlinear optical material
The quality 2-amino-5-chloropyridinium 4-aminobenzoate (2A5ClP4AB) single crystals were grown in methanol solvent by employing the solvent...
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Variation in Structural Chemical Reactivity and Nonlinear Optical (NLO) Properties of C56H16 Nanotube After Endohedral Do** of Superalkali (Na2F) and Superhalogen (BF4): A DFT Study
The carbon nanotube’s (C56H16) stability and drug delivery capacity have already been investigated. The interaction of carbon nanotube C56H16 with...
