Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study

Kumar, Rajneesh; Yadav, Santosh Kumar; Seth, Ritu; Singh, Ajeet

doi:10.1007/s00894-022-05401-7

Cited by 10 publications

(3 citation statements)

References 50 publications

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“…Organic-based nonlinear optical compounds have a broad range of applications from catalysis to optoelectronics . It is noticed that the NLO properties can be modulated in several ways such as by metal–ligand frameworks, push–pull mechanism, , and introduction of excess electrons . Among the recommended approaches for improving the NLO response, the designing and simulation of excess electron organic compounds are the dynamic areas of research. , Alkali metals, , alkali earth metals, , superalkali, , and transition metals , can be used to create diffuse surplus electrons in complexes.…”

Section: Introductionmentioning

confidence: 99%

Designing Excess Electron Compounds by Substituting Alkali Metals to a Small and Versatile Tetracyclic Framework: A Theoretical Perspective

et al. 2023

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Organic compound-based nonlinear optical (NLO) materials have sparked a lot of attention due to their multitude of applications and shorter optical response times than those of inorganic NLO materials. In the present investigation, we designed exo-exo-tetracyclo[6.2.1.1 3,6 .0 2,7 ]dodecane (TCD) derivatives, which were obtained by replacing H atoms of methylene bridge carbon with alkali metals (Li, Na, and K). It was observed that upon the substitution of alkali metals at bridging CH 2 carbon, absorption within the visible region occurred. Moving from 1 to 7 derivatives, the maximum absorption wavelength of the complexes exhibited a red shift. The designed molecules showed a high degree of intramolecular charge transfer (ICT) and excess electrons in nature, which were responsible for rapid optical response time and significant large molecular (hyper)polarizability. Calculated trends also inferred that the crucial transition energy decreased in order that also played a key role in the higher nonlinear optical response. Furthermore, to examine the effect of the structure/property relationship on the nonlinear optical properties of these investigated compounds (1−7), we calculated the density of state (DOS), transition density matrix (TDM), and frontier molecular orbitals (FMOs). The largest first static hyperpolarizability (β tot ) of TCD derivative 7 was 72059 au, which was 43 times greater than that of the prototype p-nitroaniline (β tot = 1675 au).

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Section: Introductionmentioning

confidence: 99%

Designing Excess Electron Compounds by Substituting Alkali Metals to a Small and Versatile Tetracyclic Framework: A Theoretical Perspective

et al. 2023

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“…71 The choice of an appropriate basis set for the prediction of NLO properties was critically addressed by many authors. 72 The common consensus is that the basis set must contain polarization and diffuse functions for the reliable estimation of b 0 . It has been observed that some parameters give better values with some functionals and basis sets while other parameters give better values with some other functionals and basis sets.…”

Section: Static First Hyperpolarizability (B 0 )mentioning

confidence: 99%

Spectroscopic characterization, molecular docking and machine learning studies of sulphur containing hydrazide derivatives

Shukla,

Rawat,

Sharma

et al. 2023

Phys. Chem. Chem. Phys.

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“…Lithium-ion batteries, as a prime example, have found extensive application in powering portable electronic devices. Furthermore, they hold promise for use in electric vehicles (EVs) and intelligent grid systems [1,2,3,4]. The particularity of Li-ion batteries lies in the fact that any material capable of reversibly inserting Li + ions is a potential candidate to act as an electrode [ 6 ].…”

Section: Introductionmentioning

confidence: 99%

Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study

Bounbaâ,

Khuili,

Fazouan

et al. 2023

J Mol Model

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In this work, we study some of the most high performance electrode materials for lithium-ion batteries. These comprise molybdenum dichalcogenide MoX2 (molybdenum disulfide MoS2, molybdenum diselenide MoSe2, molybdenum ditelluride MoTe2). Using first principal calculations, structural and electronic proprieties of 2D material MoX2 are determinate. The stability estimation by cohesive energy, formation energy, adsorption, theoretical capacity and path diffusion of Lithium are calculated. Our study findings suggest that the adsorption of Li on various sites on the surface of the MoX2 monolayer maintains its semiconductor behavior, and MoX2 demonstrates negative adsorption energies for Li-ion. All of this indicates that the MoX2 is well suited as an anode material for lithium-ion batteries. Our research can offer new ideas for experimental and theoretical design and new anode materials for lithium-ion batteries (LIB).

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Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study

Cited by 10 publications

References 50 publications

Designing Excess Electron Compounds by Substituting Alkali Metals to a Small and Versatile Tetracyclic Framework: A Theoretical Perspective

Designing Excess Electron Compounds by Substituting Alkali Metals to a Small and Versatile Tetracyclic Framework: A Theoretical Perspective

Spectroscopic characterization, molecular docking and machine learning studies of sulphur containing hydrazide derivatives

Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study

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