Influence of donor–acceptor groups on the electrical and optical properties of C50 fullerene

Ayoubikaskooli, Ali; Ghaedi, A.M.; Shamlouei, Hamid Reza; Saghapour, Yadollah

doi:10.1007/s00894-021-05001-x

Cited by 4 publications

(2 citation statements)

References 24 publications

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“…The interaction and stabilization of the Li atom has already been established in the literature 37–39 . Similar to the existence of bond between alkali metal (Li, Na and K) and carbon, nitrogen bonded alkali metals are also known in literature 40–43 . Literature report also reviles that the monomer polar LiN covalent metal amide bond however, such compounds are highly reactive and decompose at room temperature.…”

Section: Introductionmentioning

confidence: 84%

“…[37][38][39] Similar to the existence of bond between alkali metal (Li, Na and K) and carbon, nitrogen bonded alkali metals are also known in literature. [40][41][42][43] Literature report also reviles that the monomer polar Li N covalent metal amide bond however, such compounds are highly reactive and decompose at room temperature. Though a ligand-free such monomer has been observed in an inert gas matrix however, with bi-and tri-dentate ligand are sufficient to stabilize the monomer against dimerization and decomposition 44,45 Such literature reports prompted us to design a molecular frameworks that must be surrounded with chelating groups.…”

Section: Introductionmentioning

confidence: 99%

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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: 84%

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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Density functional study of transition metal (Fe,Co,Ni)‐doped C60 fullerenes as 6‐thioguanine delivery system

Liang

et al. 2023

Applied Organom Chemis

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The aim of this work is to investigate the adsorption and release mechanism of 6-thioguanine (6TG) on transition metal (Fe,Co,Ni)-doped C60 and C60 fullerene nanomaterials by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to better understand the targeted drug delivery performance of fullerene to 6TG anticancer drug. The adsorption energy, solvation energy, and related chemical properties were calculated.According to thermodynamic analysis, the interaction between 6TG drug and fullerene nanocarriers is exothermic and spontaneous. Density of state (DOS) and natural bonding orbital (NBO) analyses showed that during the adsorption process of 6TG drug on the surface of fullerene, 6TG was the charge donor and fullerene was the charge acceptor. Atoms in molecule (AIM) and independent gradient model based on Hirshfeld partition (IGMH) analyses revealed Van der Waals and hydrogen bond interactions between the 6TG drug and fullerenes. In addition, fullerenes doped with transition metals can increase the solvation effect of the 6TG drug and shorten its release time from fullerenes. These results indicate that transition metal (Fe,Co,Ni)-doped C60 fullerene can be the promising anticancer drug delivery system for 6TG.

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Hybridization of B12N12 and C50 fullerene for the design of new nanobuds: A DFT study

Azadi

Shamlouei

2023

Materials Science in Semiconductor Processing

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Influence of donor–acceptor groups on the electrical and optical properties of C50 fullerene

Cited by 4 publications

References 24 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

Density functional study of transition metal (Fe,Co,Ni)‐doped C60 fullerenes as 6‐thioguanine delivery system

Hybridization of B12N12 and C50 fullerene for the design of new nanobuds: A DFT study

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