Ahmed, Mukhtar; Srivastava, Sunita; Mohapatra, Ranjan Kumar; Monika,; Ansari, Mursaleem; Gupta, Manoj Kumar; Ansari, Azaj (2026) Computational insights into the role of oxidation state in C–H activation by high-valent iron and manganese oxo oxidants. Dalton Transactions, 55 (16). doi:10.1039/d6dt00258g

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See Also

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	Kumar, Manjeet, Gupta, Manoj Kumar, Ansari, Mursaleem, Ansari, Azaj (2024) C–H bond activation by high-valent iron/cobalt–oxo complexes: a quantum chemical modeling approach. Physical Chemistry Chemical Physics, 26 (5) 4349-4362 doi:10.1039/d3cp05866b
	Yadav, Oval, Kumar, Manjeet, Mohapatra, Ranjan K., Gupta, Manoj Kumar, Ansari, Mursaleem, Ansari, Azaj (2024) Mechanistic insights on the epoxidation of alkenes by high-valent non-heme Fe(iv) and Fe(v) oxidants: a comparative theoretical study. New Journal of Chemistry, 48 (14) 6132-6141 doi:10.1039/d3nj05528k
	Ansari, Mursaleem, Vyas, Nidhi, Ansari, Azaj, Rajaraman, Gopalan (2015) Oxidation of methane by an N-bridged high-valent diiron–oxo species: electronic structure implications on the reactivity. Dalton Transactions, 44 (34). 15232-15243 doi:10.1039/c5dt01060h
	Monika, , Kumar, Manjeet, Somi, , Sarkar, Arup, Gupta, Manoj Kumar, Ansari, Azaj (2023) 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”. Dalton Transactions, 52 (39) 14160-14169 doi:10.1039/d3dt02109b
	Monika, , Ansari, Azaj (2020) Mechanistic insights into the allylic oxidation of aliphatic compounds by tetraamido iron(v) species: A C–H vs. O–H bond activation. New Journal of Chemistry, 44 (44) 19103-19112 doi:10.1039/d0nj03095c
	Ansari, Mursaleem, Rajaraman, Gopalan (2023) Comparative oxidative ability of mononuclear and dinuclear high-valent iron–oxo species towards the activation of methane: does the axial/bridge atom modulate the reactivity?. Dalton Transactions, 52 (2) 308-325 doi:10.1039/d2dt02559k
	Monika, , Ansari, Azaj (2022) Effect of the ring size of TMC ligands in controlling C–H bond activation by metal-superoxo species. Dalton Transactions, 51 (15) 5878-5889 doi:10.1039/d2dt00491g
	Ansari, Azaj, Ansari, Mursaleem, Singha, Asmita, Rajaraman, Gopalan (2017) Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the Reactivity of Diiron(IV)-oxo Complexes towards C−H and O−H Bond Activation. Chemistry - A European Journal, 23 (42). 10110-10125 doi:10.1002/chem.201701059
	Malhotra, Sumit Sahil; Yadav, Anitam; Ahmed, Mukhtar; Alsubaie, Abdullah Saad; Gupta, Manoj Kumar; Ansari, Azaj (2026) DFT and TDDFT investigations of photovoltaic properties of triphenylamine based dyes: Impact of π-spacer tuning for DSSC with iodine and copper based redox shuttle. Chemical Physics, 600. doi:10.1016/j.chemphys.2025.112913
	Monika, , Aman, , Ansari, Azaj (2022) Theoretical insights for generation of terminal metal-oxo species and involvement of the “oxo wall”. New Journal of Chemistry, 46 (34) 16269-16272 doi:10.1039/d2nj03098e