Electronically tunable cyanoethynylethenes and Tetracyanobuta-1, 3-dienes based Push–pull organic chromophores for enhanced nonlinear optical Activity: A DFT perspective

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

doi:10.1016/j.comptc.2023.114150

Cited by 3 publications

(1 citation statement)

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“…In spite of experimental work; several theoretical studies were also performed to demonstrate the NLO phenomenon by enhancing the first and second order hyperpolarizability. [29][30][31][32] Jiang et al have performed theoretical study to designed a coupled porphyrin chromophores of large first static hyperpolarizability by joining the promising building blocks. 33 Feng Long Gu et al 34 designed and synthesized hexaphyrins with mislinked pyrrole units.…”

Section: Introductionmentioning

confidence: 99%

Benzo‐bisimidazole based nanosheets having porphyrin like internal core with high second order nonlinear optical response: A theoretical perspective

Kumar,

Singh

2024

Int J of Quantum Chemistry

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The 2D network having porphyrin like internal core are well established in literature due to their remarkable molecular tunability, photophysical and optoelectronics properties. Therefore, in the quest to attain the high performance nonlinear optical (NLO) response we have designed single Benzo‐bisimidazole (BIZ) unit which has porphyrin like motif and expanded it strategically in such a way that it forms cage and further it convert into 2D nanosheet. Density functional theory (DFT), sum‐over‐state models and time dependent‐DFT (TD‐DFT) simulation were performed for geometric and electronic properties calculation. Expanding the BIZ plays a pivotal role in enhancement of the first static hyperpolarizability (βtot) from 205.65 to 13754.59 au. Further, alkali metals substitution leads to gigantic enhancement of βtot value from 2200.17 to 636673.60 au which is enormously higher than that of recently reported porphyrin derivative (47950 au). Calculated results revealed that the gap between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) become narrow down from 6.28 eV (1) to 1.70 eV (6). It is to note that the designed molecules exhibit red shift of absorption. Further, density of states (DOS), and transition density matrix (TDM) analysis have also performed to explore the charge transfer and structure property relationship.

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Section: Introductionmentioning

confidence: 99%

Benzo‐bisimidazole based nanosheets having porphyrin like internal core with high second order nonlinear optical response: A theoretical perspective

Kumar,

Singh

2024

Int J of Quantum Chemistry

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Investigation of nonlinear optical properties of a group of transition metal-decorated B12N12 nanocages: A DFT study

Souri

2024

Physica B: Condensed Matter

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Theoretical investigation of the performance of nonlinear optical properties in Push–pull chromophores derivatives of acrylo–azobenzene

Boutaleb

Doumi

Bensaid

et al. 2023

Int. J. Comp. Mat. Sci. Eng.

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Due to their strong molecular hyperpolarizability, organic push–pull materials are gaining interest for nonlinear optical applications. We were able to characterize the intramolecular charge transfer and the distribution of the electron cloud within the molecular unit by exciting these materials under the influence of an electric field. The series products of conjugated monomers derived from acrylo–azobenzene containing in the para position the attracting groups (–H, –NO2, –COOC2H5, –SO3H and –COOH) exhibit good nonlinear optical activity. We computed the nonlinear optical characteristics of these compounds as well as exploiting the theoretical calculations of DFT and AM1 to determine their hyperpolarizabilities. Besides, we investigated the increase in hyperpolarizability in the push–pull model of organic compounds under the effect of the strength of attracting groups, the existence of the conjugated [Formula: see text]-electron and the azo bridge.

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Electronically tunable cyanoethynylethenes and Tetracyanobuta-1, 3-dienes based Push–pull organic chromophores for enhanced nonlinear optical Activity: A DFT perspective

Cited by 3 publications

References 53 publications

Benzo‐bisimidazole based nanosheets having porphyrin like internal core with high second order nonlinear optical response: A theoretical perspective

Benzo‐bisimidazole based nanosheets having porphyrin like internal core with high second order nonlinear optical response: A theoretical perspective

Investigation of nonlinear optical properties of a group of transition metal-decorated B12N12 nanocages: A DFT study

Theoretical investigation of the performance of nonlinear optical properties in Push–pull chromophores derivatives of acrylo–azobenzene

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