Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO

Dairi, Madjid; Elhorri, Abdelkader M.; Tchouar, Noureddine; Boumedel, Hichem; Azizi, Sihem

doi:10.1007/s00894-021-04797-y

Cited by 8 publications

(2 citation statements)

References 67 publications

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“…They observed that these inorganic aromatic Robin–Day-type superalkali electrides have high sensitivity for use in multistate nonlinear optical switches . The design and synthesis of organic and inorganic electrides continues because of their applications in catalysis, metal-ion batteries, NLO materials, and so forth Recently, transition-metal-based organometallics have been reported to exhibit a better second-harmonic generation (SHG) response. − …”

Section: Introductionmentioning

confidence: 99%

Demonstrating the Potential of Alkali Metal-Doped Cyclic C₆O₆Li₆ Organometallics as Electrides and High-Performance NLO Materials

et al. 2021

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In this report, the geometric and electronic properties and static and dynamic hyperpolarizabilities of alkali metal-doped C6O6Li6 organometallics are analyzed via density functional theory methods. The thermal stability of the considered complexes is examined through interaction energy (E int) calculations. Doping of alkali metal derives diffuse excess electrons, which generate the electride characteristics in the respective systems (electrons@complexant, e–@M@C6O6Li6, M = Li, Na, and K). The electronic density shifting is also supported by natural bond orbital charge analysis. These electrides are further investigated for their nonlinear optical (NLO) responses through static and dynamic hyperpolarizability analyses. The potassium-doped C6O6Li6 (K@C6O6Li6) complex has high values of second- (βtot = 2.9 × 105 au) and third-order NLO responses (γtot = 1.6 × 108 au) along with a high refractive index at 1064 nm, indicating that the NLO response of the corresponding complex increases at a higher wavelength. UV–vis absorption analysis is used to confirm the electronic excitations, which occur from the metal toward C6O6Li6. We assume that these newly designed organometallic electrides can be used in optical and optoelectronic fields for achieving better second-harmonic-generation-based NLO materials.

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Section: Introductionmentioning

confidence: 99%

Demonstrating the Potential of Alkali Metal-Doped Cyclic C₆O₆Li₆ Organometallics as Electrides and High-Performance NLO Materials

et al. 2021

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“…[9][10][11] Over the last couple of years, numerous class of NLO material have been investigated in theoretical and experimental effort for their valuable electrooptical characteristics. [12][13][14][15] These materials include organic polymers, 16 semiconductors, 17 organometallics, 18 organic-inorganic hybrid, 19 and inorganic materials. 20 Organic NLO materials, as compared to inorganic ones, attract by scientific community due to their unique structural multiformity and electrical characteristics.…”

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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Porphyrin and phthalocyanine heavy metal removal: overview of theoretical investigation for heterojunction organic solar cell applications

2023

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Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO

Cited by 8 publications

References 67 publications

Demonstrating the Potential of Alkali Metal-Doped Cyclic C₆O₆Li₆ Organometallics as Electrides and High-Performance NLO Materials

Demonstrating the Potential of Alkali Metal-Doped Cyclic C₆O₆Li₆ Organometallics as Electrides and High-Performance NLO Materials

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

Porphyrin and phthalocyanine heavy metal removal: overview of theoretical investigation for heterojunction organic solar cell applications

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Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO

Cited by 8 publications

References 67 publications

Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials

Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials

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

Porphyrin and phthalocyanine heavy metal removal: overview of theoretical investigation for heterojunction organic solar cell applications

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Demonstrating the Potential of Alkali Metal-Doped Cyclic C₆O₆Li₆ Organometallics as Electrides and High-Performance NLO Materials

Demonstrating the Potential of Alkali Metal-Doped Cyclic C₆O₆Li₆ Organometallics as Electrides and High-Performance NLO Materials