Prediction of a Nine−Membered Aromatic Heterocyclic 1,4,7−triazacyclononatetraenyl anion and its Sandwich Complexes with Divalent Lanthanides

Joshi, Meenakshi; Ghanty, Tapan K.

doi:10.1002/slct.201901953

Cited by 4 publications

(3 citation statements)

References 52 publications

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“…, they can act as spin filters. Half-metal and spin-filter properties have also been discussed by theory for transition-metal-cyclopentadien complexes − or complexes containing larger molecules such as cyclononatetraenyl or metallofullerenes . Recently, also cyclopentadienyl-titanium-cyclooctatetraene double deckers have even been discussed in the context of molecular spin qubits …”

Section: Introductionmentioning

confidence: 99%

Uniaxially Aligned 1D Sandwich-Molecular Wires: Electronic Structure and Magnetism

et al. 2022

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Sandwich-molecular wires consisting of europium and cyclooctatetraene (Cot) were grown in situ on the moiré of graphene with Ir(110). The moiré templates a uniaxial alignment of monolayer EuCot nanowire carpets and multilayer films with the EuCot wire axis along the [001] direction of the Ir substrate. Using angle-resolved photoemission spectroscopy, we investigate the band structure of the wire carpet films. While π-derived bands were not observed experimentally, we find a flat band 1.85 eV below the Fermi energy. Using density-functional theory and X-ray photoelectron spectroscopy and replacing europium through barium in the sandwich-molecular wires, it is concluded that the flat band is derived from Eu 4f states weakly mixed with Eu 5d states and slightly overlapping with Cot π states. X-ray magnetic circular dichroism is employed to characterize the magnetic properties of the EuCot wire carpet films at low temperatures. Clear evidence for an easy-axis magnetization along the wires is found.

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Section: Introductionmentioning

confidence: 99%

Uniaxially Aligned 1D Sandwich-Molecular Wires: Electronic Structure and Magnetism

et al. 2022

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“…In recent years the DFT calculations attracted several research group to evaluation the anticancer drug activity. (Joshi & Ghanty, 2019;Miar, Shiroudi, Pourshamsian, Oliaey, & Hatamjafari, 2020;Mumit et al, 2020) Sunusi Y. Hussaini and coworkers done DFT calculations and antitumor studies Nitrile functionalized silver(I) N-heterocyclic carbons complexes. Density functional theory was used to model the structures of the The benzimidazolium salts and their complexes and were screened for cytotoxicity against a breast cancer cell line (MCF-7), using the MTT assay.…”

Section: Introductionmentioning

confidence: 99%

Computational study of heterocyclic anticancer compounds through nbo method

Shekarkhand

Zare

Monajjemi

et al. 2022

Nexo Revista Científica

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In the present study NBO method contain the HOMO and the LUMO energies are calculated for 10 different heterocycles anticancer drug using B3LYP/6-31G(d,p). Frontier molecular orbitals (HOMO and LUMO) and Molecular Electrostatic Potential map of the compound was produced by using the π stacking of structures and anticancer activity of molecules. The NBO analysis was suggested that the molecular system contains π- π interaction, strong conjugative interactions and the molecule become more polarized owing to the movement of π-electron cloud from donor to acceptor. NBO, HOMO and LUMO energies, were investigated and Anticancer activity of Aromatic Heterocyclic compounds was investigated by NBO study and result was compared with our previous study about NICS and S-NICS of these 10 anticancer drug. the HOMO/LUMO gap of the heterocycle anticancer drug is significantly different from each other. The NBO method is used in both symmetric and asymmetric molecules and provides accurate information on the aromatics of the compound, especially the heterocyclic rings. It also provides accurate information in protected areas. Molecule 8 has the highest amount of HOMO and therefore aromaticity among the studied compounds which confirms the result of molecular orbital examination.

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“…heterocyclic-(2H)-1,2,3triazoles CA-4 analogues are generally classified as tubulin polymerization inhibitors with an anti-mitotic mechanism of 35 action, due to their ability to disrupt microtubule dynamics and hence mitotic spindle formation by binding to the same site as colchicine on tubulin dimers. These small molecule VDAs also induce hypoxia-driven necrosis of solid tumors, and are able to induce apoptosis by cell-cycle arrest (Joshi, M, 2019).…”

Section: Introductionmentioning

confidence: 99%

Aromaticity study of heterocyclic anticancer compounds through computational s-nics method

Shekarkhand

Zare

Monajjemi

et al. 2020

Nexo Revista Científica

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In this study, we have sujessted a theoritical aproach via computing of nucleus-independent chemical shifts (S-NICS) in view point of probes motions in a sphere of de-shielding and shielding spaces of rings of anticancer contain heterocyclic rings. Few research in theoretical of a statistical approach in NMR shielding and nucleus independent chemical shifts for study of anticancer drugs. S-NICS method is an accurate method for estimation the amount of aromaticity in the non-benzene rings such as heterocyclic rings which is a famous for organic chemical compounds as anti-cancer disease. Theoretical of a statistical method of NICS-nucleus independent chemical shift in small distance and are alternate in large distance in the center of heterocyclic rings. In this research, we have explored the statistical approaches through nucleus-independent chemical shifts-SNICS calculations in view point of Bq motions in the center of sphere spaces of heterocyclic rings of some anticancer drugs. The S-NICS method is an accurate computing method for estimation the aromaticity in the non-benzene rings such as heterocyclic rings which are standard molecules in organic anti-cancer compounds. Although NICS values for benzene and naphthalene and so on can be indicated as aromaticity criterion, for other molecules such as heterocyclic rings and their derivatives, S-NICS values are much more accurate compare to NICS index. Hetrocyclic compound with good π stacks are good cacdidate for anticancer medicines. Precence of Nitrogen, oxygen and sulfur in these compounds make them similar biochemical parts such as nuclice acids and. Aromaticity of heterocyclic ring. This similarity especially them π stacks give the the ability of interaction with DNAs and RNAs and the heterocyclic compounds.

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Prediction of a Nine−Membered Aromatic Heterocyclic 1,4,7−triazacyclononatetraenyl anion and its Sandwich Complexes with Divalent Lanthanides

Cited by 4 publications

References 52 publications

Uniaxially Aligned 1D Sandwich-Molecular Wires: Electronic Structure and Magnetism

Uniaxially Aligned 1D Sandwich-Molecular Wires: Electronic Structure and Magnetism

Computational study of heterocyclic anticancer compounds through nbo method

Aromaticity study of heterocyclic anticancer compounds through computational s-nics method

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