Design and computational study of the novel nano-buds of C20@C60 with high NLO properties

Rezaei, Fatemeh; Shamlouei, Hamid Reza

doi:10.1016/j.molstruc.2023.134961

Cited by 8 publications

(2 citation statements)

References 35 publications

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“…In this part of the work, new drug structures of fluvoxamine were designed by adding electron-donor/acceptor groups to the structure of fluvoxamine. [30][31] Then, in order to investigate serotonin absorption by new configurations of fluvoxamine, each of the designed structures was optimized in the gas phase and water environment using DFT theory at B3LYP-DFT/6-311 + G (d,p) theory level. First imaginary frequency and cohesive energy were investigated as basic factors in the stability of designed structures.…”

Section: Optimization Of Structures Of Serotonin and No 2 /Nh 2 -Fluv...mentioning

confidence: 99%

Molecular Simulation of the Effect of Electron Donor/Acceptor Groups on Fluvoxamine/Serotonin Interactions as a Strategy for COVID‐19 Mitigation

Hadi,

Louis,

Jafari

et al. 2023

ChemistrySelect

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Fluvoxamine has been proven in studies to improve the immune system by reabsorbing serotonin and to be beneficial in limiting the spread of covid‐19 (in the early stages of the disease). The interaction between pristine fluvoxamine drug and serotonin, as well as the interaction between NO2/NH2 doped fluvoxamine drug and serotonin, was investigated in this work using the quantum theory of atom in the molecule (QTAIM) and density‐functional theory (DFT) at the B3LYP/6‐311+G (d,p) (gas phase and water media) computational level. The NH2 and NO2 doping on fluvoxamine significantly increased the adsorption energy of serotonin and improved the dipole moment, solvent energy, chemical hardness/softness, and charge/energy transfer. On the other hand, according to the results of this study, NH2 doping compared to NO2 had no significant effect on the electronic properties such as HOMO/LUMO orbital energy and its gap. From the results, the binding energy of the most stable structure (Complex‐A) was measured to be 12.59 and 11.65 kcal/mol. Based on the electronic structure analysis, an assessment of the stability of the studied systems in the gas phase reveals the following trend: Fluvoxamine‐NH2>Fluvoxamine‐NO2>Fluvoxamine‐NH2/Ser>Fluvoxamine‐NO2/Ser, with corresponding energy gaps of 4.12, 2.65, 1.98, and 1.63 eV, respectively. Therefore, NH2 doping on fluvoxamine is a harmless electronic interaction and does not significantly change the properties of the drug. It seems that increasing the absorption energy by doping the NH2 functional group can help reduce the therapeutic dose and make fluvoxamine more effective.

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Section: Optimization Of Structures Of Serotonin and No 2 /Nh 2 -Fluv...mentioning

confidence: 99%

Molecular Simulation of the Effect of Electron Donor/Acceptor Groups on Fluvoxamine/Serotonin Interactions as a Strategy for COVID‐19 Mitigation

Hadi,

Louis,

Jafari

et al. 2023

ChemistrySelect

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“…Kang et al examined the NLO response of alkali metal doped C50 fullerenes having first hyperpolarizability value up to 1.91 × 10 5 au [35]. Rezaei and Shamlouei designed combined nano-buds of C 20 and C 60 and reported significant enhancement in the NLO response of these combined fullerenes as compared to individual units [36]. Mahmood and coworkers analyzed the NLO properties of C 20 with even number alkaline earth metals.…”

Section: Introductionmentioning

confidence: 99%

Change in nonlinear optical response of C₂₄ nanocage upon doping with lithium based superalkalis

Kosar,

Safdar,

Imran

et al. 2024

Phys. Scr.

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Density functional theory (DFT) calculations are used to analyze the change in nonlinear optical (NLO) response, electronic and geometric properties of the Li based superalkalis doped C24 nanocage. It was observed that the adsorption of Li4N, Li3O and Li2F superalkalis on C24 nanocage results in thermodynamically stable isomers (A-F). The energy gap between the highest occupied and the lowest unoccupied molecular orbitals (GH-L) is reduced after superalkalis doping on carbon (C24) nanocage. Density of states spectra depict the strong contribution of superalkalis in HOMOs of the considered complexes. Natural bond orbital (NBO) charge analysis showed that the charge is being transferred from superalkali toward C24 nanocage. The values of polarizability (αo) and hyperpolarizability (βo) showed that doping of superalkalis on C24 has a significant effect on its NLO response, resulting in a considerable increase in values of αo and βo. Li4N@C24 isomer E showed the highest βo value of 6470.74 au. Time dependent density functional theory (TD-DFT) calculations are implemented to analyze the absorption spectra. This research provides unique and highly efficient superalkalis doped C24 isomers for their applications in future electronic devices.

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Design and DFT study of new nano buds from the combination of C60 fullerene and nanobowl

Shamlouei,

Tabar

2024

ChemNanoMat

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In this research, new nano buds of C60 fullerene compound and nanobowls were designed and their structure, electrical properties and optical properties were calculated. The absence of imaginary frequency and high cohesive energies is proof of stability and confirmation of the possibility of their formation. Calculation of the relative population showed that the E configuration is the dominant population. The calculation of electrical properties showed that combining the structures with each other improves the electrical properties of nanobuds. The highest electric charge transfer from nanobowl to C60 was observed in the configuration of C nanobuds. A high improvement in NLO properties was observed in all nanobud configurations. Calculating the contribution of the dispersion term in the energy of the nanobuds showed that compared to the parents, larger dispersion energy was obtained for the designed nanobuds (especially configuration E). It was shown that the energy of nano buds and their parents decreases in the presence of solvents. The decrease in energy as a function of increasing the dielectric constant of the solvents may be due to the increase in the dipole moments of the nanobud as a result of the electron transfer from the nanobowl to the C60 fullerene.

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Design and computational study of the novel nano-buds of C20@C60 with high NLO properties

Cited by 8 publications

References 35 publications

Molecular Simulation of the Effect of Electron Donor/Acceptor Groups on Fluvoxamine/Serotonin Interactions as a Strategy for COVID‐19 Mitigation

Molecular Simulation of the Effect of Electron Donor/Acceptor Groups on Fluvoxamine/Serotonin Interactions as a Strategy for COVID‐19 Mitigation

Change in nonlinear optical response of C₂₄ nanocage upon doping with lithium based superalkalis

Design and DFT study of new nano buds from the combination of C60 fullerene and nanobowl

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Design and computational study of the novel nano-buds of C20@C60 with high NLO properties

Cited by 8 publications

References 35 publications

Molecular Simulation of the Effect of Electron Donor/Acceptor Groups on Fluvoxamine/Serotonin Interactions as a Strategy for COVID‐19 Mitigation

Molecular Simulation of the Effect of Electron Donor/Acceptor Groups on Fluvoxamine/Serotonin Interactions as a Strategy for COVID‐19 Mitigation

Change in nonlinear optical response of C24 nanocage upon doping with lithium based superalkalis

Design and DFT study of new nano buds from the combination of C60 fullerene and nanobowl

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Change in nonlinear optical response of C₂₄ nanocage upon doping with lithium based superalkalis