Electronic structures, bonding, and spin state energetics of biomimetic mononuclear and bridged dinuclear iron complexes: a computational examination

Monika, .; Yadav, Oval; Hemlata, Chauhan; Ansari, Azaj

doi:10.1007/s11224-020-01690-x

Cited by 7 publications

(3 citation statements)

References 94 publications

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“…Based on earlier theoretical and experimental studies, a mechanism for the generation of metal(IV)-oxo and metal(V)oxo species from metal(III)-hydroperoxo species is shown in Scheme S1 of the ESI. † 5,66,[90][91][92][93] This mechanism is based on O⋯O bond cleavage, either homolytic or heterolytic. Homolytic cleavage gives the metal(IV)-oxo species and the heterolytic cleavage gives metal(V)-oxo species along with OH • / OH − , respectively.…”

Section: Resultsmentioning

confidence: 99%

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Theoretical study of the formation of metal–oxo species of the first transition series with the ligand 14-TMC: driving factors of the “Oxo Wall”

Monika,

Kumar,

Somi

et al. 2023

Dalton Trans.

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Section: Resultsmentioning

confidence: 99%

“…Based on earlier theoretical and experimental studies, a mechanism for the generation of metal( iv )–oxo and metal( v )–oxo species from metal( iii )-hydroperoxo species is shown in Scheme S1 of the ESI † 5,66,90–93 . This mechanism is based on O⋯O bond cleavage, either homolytic or heterolytic.…”

Section: Resultsmentioning

confidence: 99%

Theoretical study of the formation of metal–oxo species of the first transition series with the ligand 14-TMC: driving factors of the “Oxo Wall”

Monika,

Kumar,

Somi

et al. 2023

Dalton Trans.

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“…The NBO approach makes use of a set of localized bond, anti-bond and Rydberg extra valence orbitals. NBO analysis provides the representations of orbitals and the highest viable percentage of electron density based on mathematically accurate results ( Monika et al, 2021 ). All five species showed a common backbone skeleton comprising of α -aminophosphoante ligated to the metal core.…”

Section: Resultsmentioning

confidence: 99%

Theoretical exploration on structures, bonding aspects and molecular docking of α-aminophosphonate ligated copper complexes against SARS-CoV-2 proteases

et al. 2022

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Recent years have witnessed a growing interest in the biological activity of metal complexes of α-aminophosphonates. Here for the first time, a detailed DFT study on five α-aminophosphonate ligated mononuclear/dinuclear CuII complexes is reported using the dispersion corrected density functional (B3LYP-D2) method. The electronic structures spin densities, FMO analysis, energetic description of spin states, and theoretical reactivity behaviour using molecular electrostatic potential (MEP) maps of all five species are reported. All possible spin states of the dinuclear species were computed and their ground state S values were determined along with the computation of their magnetic coupling constants. NBO analysis was also performed to provide details on stabilization energies. A molecular docking study was performed for the five complexes against two SARS-CoV-2 coronavirus protein targets (PDB ID: 6LU7 and 7T9K). The docking results indicated that the mononuclear species had a higher binding affinity for the targets compared to the dinuclear species. Among the species investigated, species I showed the highest binding affinity with the SARS-CoV-2 Omicron protease. NPA charge analysis showed that the heteroatoms of model species III had a more nucleophilic nature. A comparative study was performed to observe any variations and/or correlations in properties among all species.

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DFT and TDDFT exploration on the role of pyridyl ligands with copper toward bonding aspects and light harvesting

Ahmed,

Gupta,

Ansari

2023

J Mol Model

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Electronic structures, bonding, and spin state energetics of biomimetic mononuclear and bridged dinuclear iron complexes: a computational examination

Cited by 7 publications

References 94 publications

Theoretical study of the formation of metal–oxo species of the first transition series with the ligand 14-TMC: driving factors of the “Oxo Wall”

Theoretical study of the formation of metal–oxo species of the first transition series with the ligand 14-TMC: driving factors of the “Oxo Wall”

Theoretical exploration on structures, bonding aspects and molecular docking of α-aminophosphonate ligated copper complexes against SARS-CoV-2 proteases

DFT and TDDFT exploration on the role of pyridyl ligands with copper toward bonding aspects and light harvesting

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