Glial Cell Colony Injured on Exposure to Fullerene Soot Nanoparticles

doi:10.33263/lianbs94.16371643

Cited by 4 publications

(1 citation statement)

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“…There are many allotropes of carbon, including fullerenes, which are relatively novel classifications compared to graphite and diamond, which are other carbon allotropes. In addition, it features a hollow carbon cage design and geometrical features [11,15]. Because the theoretical works can design and interpret the NLO property [16], fullerene20-thieno[2,3-c]pyrrole-4,6(5H)-dione-fullerene20 (FTPDF), as D-A-D, has been designed for nonlinear optical applications in present work.…”

Section: Introductionmentioning

confidence: 99%

Design of Fullerene20-thieno[2,3-c]pyrrole-4,6(5H)-dione-fullerene20 for Opto-nonlinear applications: Quantum Mechanical Study

Resan,

Al-Anber

2023

JUBPAS

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Background: Many organic compounds are studied because of their nonlinear optical properties, which are crucial in photonics, optical switches, modulators, optical data storage, and other devices that use light to transport information. In experimental and theoretical researches, nonlinear optical phenomena, primarily resulting from interactions between matter and strong electric fields, have received considerable attention. Materials like these have numerous applications in science, engineering, and technology. Materials and Methods: Fullerene 20 has been adopted as an electron donor, which was considered an NLO molecular material, while the thieno[2,3-c]pyrrole-4,6(5H)-dione has been adopted as an electron acceptor. Fullerene20-thieno[2,3-c]pyrrole-4,6(5H)-dione-fullerene20 (FTPDF), as D-A-D, has been designed for nonlinear optical applications. Fullerene20-thieno[2,3-c]pyrrole-4,6(5H)-dione-fullerene20 (FTPDF) was studied to determine its linear and nonlinear optical properties. For FTPDF, nonlinear optical properties were calculated with DFT/B3LYP using the basis set 6-31G(d,p). Various quantum calculations determine the structural and symmetry properties of Fullerene20-thieno[2،3-c]pyrrole-4،6(5H)-dione-fullerene20. Results: The rotation increases the electric dipole moment µtot, average linear polarizability αo and the first hyperpolarizability βtot. And the anisotropic polarizability ∆α is smaller than the average polarizability, and the present structure has few deviations from spherical symmetry. FTPDF shows µx-switch behavior. In particular, the rotation can raise the possibility for a new type of molecular βx-switch. Conclusion: The Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) energies estimated by DFT for the investigated molecules have been reported here. Fullerene20-thieno[2,3-c]pyrrole-4,6(5H)-dione-fullerene20 has an increased first hyperpolarizability, making it a novel material suitable for the development of optoelectronic devices.

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Section: Introductionmentioning

confidence: 99%

Design of Fullerene20-thieno[2,3-c]pyrrole-4,6(5H)-dione-fullerene20 for Opto-nonlinear applications: Quantum Mechanical Study

Resan,

Al-Anber

2023

JUBPAS

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In-silico modelling of fullerene and fullerene adsorbed by nO2 molecules (n(O2)@Cm with n = 1, 2, 4 and m = 48 and 60) as potential SARS-CoV-2 inhibitors

et al. 2021

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COVID-19 pandemic started more than a year ago and has infected more than 115 million of people from ~210 countries and >2.5 million of deaths worldwide being reported without any commercial and effective treatment or vaccine being yet released. However, recent studies on nanomaterials such as fullerenes, carbon nanotubes and graphene showed that they possess anti-inflammatory, antiviral, anti-oxidant and anti-HIV properties. Herein, the interactions which established between the fullerenes C m ( m = 48, 60, 70, 80, 84 and 86) and the spike protein (SP) of SARS-CoV-2 and the human ACE2 receptor have been investigated based on the density functional theory (DFT) method with the CAM-B3LYP functional and the 6-31G* basis. The results of this study show that C48 exhibited as potential inhibitor of SARS-CoV-2. Because of the presence of heteroatoms on the surface of fullerenes which systematically reduce energy gaps, which in turn increase their reactivities. The oxygen adsorbed by fullerenes increases the number of non-covalent contacts and involves a large number of hydrogen bonds, while decreasing the binding energies. Thus, the hACE2-SP-4O 2 @C60 complex is strongly recommended for inhibiting SARS-CoV-2 in the final phase of contamination. Graphic abstract Stabilizing interactions between fullerenes and the spike protein of SARS-CoV-2.

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Quantum mechanical simulation of Molnupiravir drug interaction with Si-doped C60 fullerene

Parlak

Alver

Bağlayan

2021

Computational and Theoretical Chemistry

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Glial Cell Colony Injured on Exposure to Fullerene Soot Nanoparticles

Cited by 4 publications

References 24 publications

Design of Fullerene20-thieno[2,3-c]pyrrole-4,6(5H)-dione-fullerene20 for Opto-nonlinear applications: Quantum Mechanical Study

Design of Fullerene20-thieno[2,3-c]pyrrole-4,6(5H)-dione-fullerene20 for Opto-nonlinear applications: Quantum Mechanical Study

In-silico modelling of fullerene and fullerene adsorbed by nO2 molecules (n(O2)@Cm with n = 1, 2, 4 and m = 48 and 60) as potential SARS-CoV-2 inhibitors

Quantum mechanical simulation of Molnupiravir drug interaction with Si-doped C60 fullerene

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