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A comprehensive density functional theory (DFT) investigation of the catalytic oxidation of NO to NO2 on neutral and charged [Pt2]0,± dimers has been considered employing M06L/def2TZVP level of theory. Single as well as co‐adsorption energies of NO and O2 molecules suggest that the traditional Langmuir Hinshelwood (LH) mechanism and less explored termolecular Eley–Rideal (TER) and termolecular Langmuir Hinshelwood (TLH) mechanisms, are suitable for a full catalytic reaction pathway in which two NO molecules are converted to two NO2 molecules, initiated by an activated O2 molecule. Activation barrier reveals that the TER mechanism is found to be more reliable in converting two NO molecules into two NO2 molecules on [Pt2]¯ dimer. In addition to shedding light on the intrinsic characteristics of Pt2 dimers, the study will serve as a benchmark for investigating the oxidation process of NO to NO2 utilizing models of termolecular chemical processes. [ABSTRACT FROM AUTHOR]

A comprehensive density functional theory (DFT) investigation of the catalytic oxidation of NO to NO2 on neutral and charged [Pt2]0,± dimers has been considered employing M06L/def2TZVP level of theory. Single as well as co‐adsorption energies of NO and O2 molecules suggest that the traditional Langmuir Hinshelwood (LH) mechanism and less explored termolecular Eley–Rideal (TER) and termolecular Langmuir Hinshelwood (TLH) mechanisms, are suitable for a full catalytic reaction pathway in which two NO molecules are converted to two NO2 molecules, initiated by an activated O2 molecule. Activation barrier reveals that the TER mechanism is found to be more reliable in converting two NO molecules into two NO2 molecules on [Pt2]¯ dimer. In addition to shedding light on the intrinsic characteristics of Pt2 dimers, the study will serve as a benchmark for investigating the oxidation process of NO to NO2 utilizing models of termolecular chemical processes. [ABSTRACT FROM AUTHOR]

The partial oxidation of methane to methanol using cationic Pd2 dimers is investigated by employing density functional theory (DFT) method. We used B3PW91 functional for geometry optimization, and frequency calculations of all species involved in [Pd2]++O2+2CH4 reaction. Furthermore, a density‐fitting triple zeta valence with single‐polarization (def2TZVP) is used in the calculation to determine the atomic orbitals of the atoms. We oxidized Pd2+ to [Pd2O2]+ using O2 and performed possible partial oxidation of methane to methanol on [Pd2O2]+ and [Pd2O]+ and explored various intermediates and transition states on the potential energy surface (PES) diagram. From Potential Energy Surface (PES) analysis, it is found that the [Pd2O2]+ in doublet spin state multiplicity (SM=2) following radical mechanism is the more preferred pathway for methane to methanol conversion. [ABSTRACT FROM AUTHOR]

A simple and convenient protocol has been developed for ipso‐nitration of arylboronic acid catalysed by molecular iodine at room temperature, using zirconium oxynitrate as the nitrating species. The protocol is applicable to electronically diverse aryl‐ and heteroarylboronic acid moieties under mild reaction conditions with good to excellent isolated yields. Furthermore, a theoretical investigation has been performed for the same reaction, and reaction profiles are modelled using modern density functional theory (DFT). DFT‐based results support the experimentally observed results. [ABSTRACT FROM AUTHOR]