Mechanistic insights on the epoxidation of alkenes by high-valent non-heme Fe(iv) and Fe(v) oxidants: a comparative theoretical study

Oval Yadav, Manjeet Kumar, Ranjan K. Mohapatra, Manoj Kumar Gupta, Mursaleem Ansari and Azaj Ansari

New J. Chem., 2024, 48, 6132
DOI: 10.1039/D3NJ05528K

Catalytic oxidation of aromatic hydrocarbons by a molecular iron–NHC complex

Anja C. Lindhorst, Jan Schütz, Thomas Netscher, Werner Bonrath and Fritz E. Kühn

Catal. Sci. Technol., 2017, 7, 1902
DOI: 10.1039/C7CY00557A

Selective C–H halogenation over hydroxylation by non-heme iron(iv)-oxo

Sujoy Rana, Jyoti Prasad Biswas, Asmita Sen, Martin Clémancey, Geneviève Blondin, Jean-Marc Latour, Gopalan Rajaraman and Debabrata Maiti

Chem. Sci., 2018, 9, 7843
DOI: 10.1039/C8SC02053A

Mechanistic insights into the allylic oxidation of aliphatic compounds by tetraamido iron(v) species: A C–H vs. O–H bond activation

Monika and Azaj Ansari

New J. Chem., 2020, 44, 19103
DOI: 10.1039/D0NJ03095C

A combined experimental and theoretical approach to investigate the structure, magnetic properties and DNA binding affinity of a homodinuclear Cu(ii) complex

M. Naqi Ahamad, M. Shahid, Azaj Ansari, Manjeet Kumar, Ishaat M. Khan, Musheer Ahmad, Rahisuddin Rahisuddin and Rizwan Arif

New J. Chem., 2019, 43, 7511
DOI: 10.1039/C9NJ00228F

Exploring catecholase activity in dinuclear Mn(ii) and Cu(ii) complexes: an experimental and theoretical approach

M. Shahwaz Ahmad, Mohd Khalid, M. Shahnawaz Khan, M. Shahid, Musheer Ahmad, Monika, Azaj Ansari and Mo Ashafaq

New J. Chem., 2020, 44, 7998
DOI: 10.1039/D0NJ00605J

Theoretical insights for generation of terminal metal-oxo species and involvement of the “oxo wall”

Monika, Aman and Azaj Ansari

New J. Chem., 2022, 46, 16269
DOI: 10.1039/D2NJ03098E

Computational analysis of site differences in selective aliphatic C–H hydroxylation by nonheme iron–oxo complexes

Jian Wang, Yuan-yuan Zhao and Po-Heng Lee

Phys. Chem. Chem. Phys., 2017, 19, 13924
DOI: 10.1039/C7CP01479A

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, Manjeet Kumar, Somi, Arup Sarkar, Manoj Kumar Gupta and Azaj Ansari

Dalton Trans., 2023, 52, 14160
DOI: 10.1039/D3DT02109B

Synthesis, characterization, theoretical studies and catecholase like activities of [MO6] type complexes

M. Naqi Ahamad, Manjeet Kumar, Azaj Ansari, Mantasha I., Musheer Ahmad and M. Shahid

New J. Chem., 2019, 43, 14074
DOI: 10.1039/C9NJ03729B

Catalytic properties of the ferryl ion in the solid state: a computational review

Fernan Saiz and Leonardo Bernasconi

Catal. Sci. Technol., 2022, 12, 3069
DOI: 10.1039/D2CY00200K

Computational insights into the role of oxidation state in C–H activation by high-valent iron and manganese oxo oxidants

Mukhtar Ahmed, Sunita Srivastava, Ranjan Kumar Mohapatra, Monika, Mursaleem Ansari, Manoj Kumar Gupta and Azaj Ansari

Dalton Trans., 2026
DOI: 10.1039/D6DT00258G

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?

Mursaleem Ansari and Gopalan Rajaraman

Dalton Trans., 2023, 52, 308
DOI: 10.1039/D2DT02559K

Exploring solvent dependent catecholase activity in transition metal complexes: an experimental and theoretical approach

Mantasha I., M. Shahid, Manjeet Kumar, Azaj Ansari, Muhammad Nadeem Akhtar, Murad A. AlDamen, You Song, Musheer Ahmad and Ishaat M. Khan

New J. Chem., 2020, 44, 1371
DOI: 10.1039/C9NJ04374H

Direct evidence of Fe(v) and Fe(iv) intermediates during reduction of Fe(vi) to Fe(iii): a nuclear forward scattering of synchrotron radiation approach

Libor Machala, Vít Procházka, Marcel Miglierini, Virender K. Sharma, Zdeněk Marušák, Hans-Christian Wille and Radek Zbořil

Phys. Chem. Chem. Phys., 2015, 17, 21787
DOI: 10.1039/C5CP03784K

Novel {Cu4} and {Cu4Cd6} clusters derived from flexible aminoalcohols: synthesis, characterization, crystal structures, and evaluation of anticancer properties

Khushboo Iman, Md Kausar Raza, Mursaleem Ansari, Monika, Azaj Ansari, Musheer Ahmad, M. Naqi Ahamad, Khalil M. A. Qasem, Sameer Hussain, Muhammad Nadeem Akhtar and M. Shahid

Dalton Trans., 2021, 50, 11941
DOI: 10.1039/D1DT00324K

Unprecedented isolation of a dinuclear tin (II) complex stabilized by pyridine‐2,6‐dimethanol: structure, DFT and in vitro screening of cytotoxic properties

Mantasha I., Md Kausar Raza, M. Shahid, Azaj Ansari, Musheer Ahmad and Ishaat M. Khan

Applied Organom Chemis, 2019, 33
DOI: 10.1002/aoc.5006

Catalytic Mechanisms and Active Species of Benzene Hydroxylation Reaction System Based on Fe-Based Enzyme-Mimetic Structure

Yongjie Wang, Jinling Wang, Jie Wei, Chenglong Wang, Hualin Wang and Xuejing Yang

Catal Lett, 2023, 153, 3311
DOI: 10.1007/s10562-022-04238-2

Electronic structures and ligand effect on redox potential of iron and cobalt complexes: a computational insight

Manjeet Kumar, Manoj Kumar Gupta, Masood Ahmad Rizvi and Azaj Ansari

Struct Chem, 2023, 34, 1565
DOI: 10.1007/s11224-022-02119-3

CH Bond Activation by Metal–Superoxo Species: What Drives High Reactivity?

Azaj Ansari, Prabha Jayapal and Gopalan Rajaraman

Angewandte Chemie, 2015, 127, 574
DOI: 10.1002/ange.201409844

Electronic structures, bonding aspects and spectroscopic parameters of homo/hetero valent bridged dinuclear transition metal complexes

Oval Yadav, Mursaleem Ansari and Azaj Ansari

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2022, 278, 121331
DOI: 10.1016/j.saa.2022.121331

Anticancer properties, apoptosis and catecholase mimic activities of dinuclear cobalt(II) and copper(II) Schiff base complexes

M. Naqi Ahamad, Khushboo Iman, Md Kausar Raza, Manjeet Kumar, Azaj Ansari, Musheer Ahmad and M. Shahid

Bioorganic Chemistry, 2020, 95, 103561
DOI: 10.1016/j.bioorg.2019.103561

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

Mukhtar Ahmed, Manoj Kumar Gupta and Azaj Ansari

J Mol Model, 2023, 29
DOI: 10.1007/s00894-023-05765-4

Iron-Based Catalytically Active Complexes in Preparation of Functional Materials

Katarzyna Rydel-Ciszek, Tomasz Pacześniak, Izabela Zaborniak, Paweł Błoniarz, Karolina Surmacz, Andrzej Sobkowiak and Paweł Chmielarz

Processes, 2020, 8, 1683
DOI: 10.3390/pr8121683

Electronic structures, bonding and energetics of non-heme mono and dinuclear iron-TPA complexes: a computational exploration

Oval Yadav, Mursaleem Ansari and Azaj Ansari

Struct Chem, 2021, 32, 2007
DOI: 10.1007/s11224-021-01775-1

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

Monika, Oval Yadav, Hemlata Chauhan and Azaj Ansari

Struct Chem, 2021, 32, 1473
DOI: 10.1007/s11224-020-01690-x

Elusive Active Intermediates and Reaction Mechanisms of ortho-/ipso-Hydroxylation of Benzoic Acid by Hydrogen Peroxide Mediated by Bioinspired Iron(II) Catalysts

Zhimin Wu, Xuan Zhang, Lanping Gao, Dongru Sun, Yufen Zhao, Wonwoo Nam and Yong Wang

Inorg. Chem., 2023, 62, 14261
DOI: 10.1021/acs.inorgchem.3c01576

Formation of 3,5-Dithio-cyclopentenyl Ligand on Fe2(CO)6 Support from Photochemical Reaction of Internal Acetylenes with [Fe(CO)5] in Presence of CS2

Pradeep Mathur, Mohd. Tauqeer, Radhe Shyam Ji, Dhirendra K. Rai, Shaikh M. Mobin and Goutam K. Lahiri

J Clust Sci, 2015, 26, 157
DOI: 10.1007/s10876-014-0727-z

Mechanistic DFT insights into the formation of high valent non-heme iron-oxo oxidants: Identifying the active oxidant for the epoxidation of alkene

Mukhtar Ahmed, Oval Yadav, Sunita Srivastava, Akshat Kant, Ranjan Kumar Mohapatra, Mursaleem Ansari, Manoj Kumar Gupta and Azaj Ansari

Journal of Molecular Graphics and Modelling, 2026, 146, 109371
DOI: 10.1016/j.jmgm.2026.109371

Elucidating the contribution of solvent on the catecholase activity in a mononuclear Cu(II) system: An experimental and theoretical approach

M. Shahid, Mantasha I ., Shabnam Khan, Mohd Mehtab, Oval Yadav, Azaj Ansari, Khalil M.A. Qasem, Azaz Ahmed, Mariyam Saniya, Muhammad Nadeem Akhtar and Murad A. AlDamen

Journal of Molecular Structure, 2021, 1244, 130878
DOI: 10.1016/j.molstruc.2021.130878

Influence of induced steric on the switchover reactivity of mononuclear Cu(II)-alkylperoxo complexes

Sayanta Sekhar Nag, Gourab Mukherjee, Prasenjit Barman and Chivukula V. Sastri

Inorganica Chimica Acta, 2019, 485, 80
DOI: 10.1016/j.ica.2018.09.087

Computational Examination on the Active Site Structure of a (Peroxo)diiron(III) Intermediate in the Amine Oxygenase AurF

Prabha Jayapal, Azaj Ansari and Gopalan Rajaraman

Inorg. Chem., 2015, 54, 11077
DOI: 10.1021/acs.inorgchem.5b00872

Structure, Bonding, Reactivity and Spectral Features of Putative NiIII=O Species: A Theoretical Perspective

Bhawana Pandey, Kallol Ray and Gopalan Rajaraman

Zeitschrift anorg allge chemie, 2018, 644, 790
DOI: 10.1002/zaac.201800122

Tris(2-pyridylmethyl)amines as a versatile scaffold for sustainable catalysis: From coordination to conversion

Rohit Kumar Singh, Neha Kumari, Ashok Yadav and Anjani Kumar Pandey

Coordination Chemistry Reviews, 2026, 551, 217451
DOI: 10.1016/j.ccr.2025.217451

CH Bond Activation by Metal–Superoxo Species: What Drives High Reactivity?

Azaj Ansari, Prabha Jayapal and Gopalan Rajaraman

Angew Chem Int Ed, 2015, 54, 564
DOI: 10.1002/anie.201409844

One-step synthesis of 2,5-dihydroxyterephthalic acid by the oxidation of p-xylene over M-MCM-41 (M = Fe, Fe/Cu, Cu) catalysts

Ying Li, Deliang Duan, Mingzhu Wu, Junjie Li, Zhiying Yan, Wei Wang, Guoli Zi and Jiaqiang Wang

Chemical Engineering Journal, 2016, 306, 777
DOI: 10.1016/j.cej.2016.08.017

Role of oxidation state, ferryl-oxygen, and ligand architecture on the reactivity of popular high-valent FeIV=O species: A theoretical perspective

Ravi Kumar, Bhawana Pandey, Asmita Sen, Mursaleem Ansari, Sunita Sharma and Gopalan Rajaraman

Coordination Chemistry Reviews, 2020, 419, 213397
DOI: 10.1016/j.ccr.2020.213397

Axial vs. Equatorial Ligand Rivalry in Controlling the Reactivity of Iron(IV)‐Oxo Species: Single‐State vs. Two‐State Reactivity

Ravi Kumar, Azaj Ansari and Gopalan Rajaraman

Chemistry A European J, 2018, 24, 6818
DOI: 10.1002/chem.201800380