Meenakshi Joshi

Max Planck Institute for Dynamics of Complex Technical Systems | MPI · Group of Molecular Simulations and Design (MSD)

Enormous efforts have been made by the scientific community in the development of bio‐mimetic/bio‐inspired hydrogen‐evolving complexes as catalysts for an alternative hydrogen energy carrier and renewable energy sources. In this regard, new bio‐inspired mono‐nuclear Mn(I) carbonyl model complexes fac‐[(Mn(CO)3(κ²‐SN2C7H5)(κ¹‐PPh2Py))] 1 and fac‐[(M...

In the present study, the solid-state and aqueous solubility behaviour of l-homophenylalanine (l-Hpa) is explored. Different characterization techniques such as TG, DSC, temperature-resolved PXRD, and hot-stage microscopy were used to investigate basic thermal solid-state characteristics. Solubilities of l-Hpa in water were determined as a function...

Molecular hydrogen (H2) is one of the future energy carriers when replacing fossil sources. Enzymatic systems serve as an inspiration for the design of novel hydrogen evolving catalysts. Though several heterobimetallic Ru systems are known as catalysts for the hydrogen evolution reaction (HER), homogeneous mononuclear Ru systems have not been explo...

Molecular hydrogen (H2) is one of the pillars of future non-fossil energy supply. In the quest for alternative, non-precious metal catalysts for hydrogen generation to replace platinum, biological systems such as the enzyme hydrogenase serve as a blueprint. By taking inspiration from the bio-system, mostly nickel- or iron-based catalysts were explo...

Bio-inorganic complexes inspired by hydrogenase enzymes are designed to catalyze the hydrogen evolution reaction (HER). A series of new diiron hydrogenase mimic complexes with one or two terminal tris(4-methoxyphenyl)phosphine and different μ-bridging dithiolate ligands and show catalytic activity towards electrochemical proton reduction in the pre...

In this study the coordination chemistry of three ligands, C5H4NOCONRR’ (where, R, R’ = ⁱC3H7 (L1); R, R’ = ⁱC4H9 (L2); and R = H, R’ = tC4H9 (L3) composed of N-oxide and carboxamide groups have been explored with uranyl nitrate and some selected lanthanide (La, Sm, and Eu) nitrates. All the synthesized ligands as well as their complexes (1-12) of...

The present communication reports unprecedented stabilization of multiple charged anion, B12F122− through insertion of noble gas (Ng) atoms possessing negative electron affinity into B−F bonds, resulting into the formation of stable icosahedral B12Ng12F12²⁻, where the HOMO is stabilized significantly and the binding energy of the second excess elec...

The periodic table of elements, organised as blocks of elements that contain similar properties, occupies a central role in chemistry. However, the position of some of the elements in the periodic table is a debate that has been ensuing over the past one and a half long centuries. Particularly, the positions of lanthanum (La), lutetium (Lu), actini...

The present communication shows an unprecedented superelectrophilic behaviour of dianion [BeB11(CN)11]2-, containing a positively charged electrophilic center embedded in a negatively charged framework. This dianion is shown to form stable [NgBeB11(CN)11]2- (Ng = He, Ne, Ar, Kr and Xe) compounds associated with either a Ng-Be or Ng-B bond. The dian...

In recent years actinide containing clusters have attracted immense attention because of the distinctive bonding properties of their 5f and 6d electrons. In this context, in the present work we have studied the isoelectronic series of actinide (An = Np⁺, Pu²⁺, Am³⁺) doped B12H12²⁻ and Al12H12²⁻ clusters using density functional theory (DFT). Simila...

The sandwich complexes of heterocyclic ligands have attracted immense attention of scientists because of their applications in anticancer, antibacterial and antitumor activities. Moreover, lanthanide sandwich complexes possess wide range of applications as single molecule magnet, optical materials, and in spintronics and catalysis. Designing a new...

Salicylaldimine Schiff bases represent an important class of hetero‐polydentate ligands capable of forming mononuclear, binuclear, and polynuclear complexes with transition and non‐transition metals. In this report, we developed an easy synthesis of BODIPY‐based salicylaldimine Schiff bases and synthesized five new derivatives. These were character...

Three N,N-substituted pyridine 2-carboxamide ligands, C5H4NCONRR′ (where, R, R′ = ⁱC3H7 (L¹); R, R′ = ⁱC4H9 (L²); and R = H, R′ = tC4H9 (L³), as well as their coordination complexes (1–3) of uranyl nitrate have been synthesized. All the ligands and their corresponding complexes were characterized by CHN elemental analysis, infrared (FTIR) and NMR s...

Herein, we have shown that La(III), Ac(III), Th(III), Th(IV), Pa(IV) and U(IV) can directly bind with a maximum of 24 hydrogen atoms in M(H 2 ) 12 in the first sphere of coordination,...

Currently, development of rechargeable Mg ion batteries is an important and hot topic of research. For its development, the major challenge is to find suitable stable electrolyte anions, which possess solubility in low−polarity solvents. In this context, new organic and hybrid organic−inorganic functional derivatives of closo dodecaborane dianion v...

Aromaticity has been traditionally used for decades to explain the exceptional stability of certain conjugated organic compounds. Only in the recent past, this concept has crossed the bounds of organic chemistry and been employed in understanding inorganic ring systems with conjugation. In the present work, actinide element doped E_{12}^{6–} (E= Sb...

Separation of f-block elements is a daunting task due to their similar chemical behaviour. Among these, the separation of uranium from a thorium matrix is one of the persisting challenges. This finds application both in the processing of thorium ores e.g. monazite, as well as in the separation of ²³³U from irradiated ²³²Th. U/Th separation has been...

The positions of lawrencium (Lr), lutetium (Lu), actinium (Ac) and lanthanum (La) in the periodic table has been a controversial topic for quite some time. According to studies carried out...

Recently observed “New Form of Condensed Hydrogen” has motivated us to investigate the structures of H@H24−, H@H64− and H@H88− clusters and to explore their stability by using dispersion-corrected density functional theory. Stability of these clusters has been explained with the help of high HOMO-LUMO gap and geometrically close shell of 12, 32 and...

The stability of the molecular cage clusters formed by noble gas (Ng) encapsulation in negatively charged Zintl ions like Pb_{12}^{2–} and Sn_{12}^{2–} has been investigated through density functional theory and ab initio molecular dynamics simulation studies. The computed structural parameters, energetics and natural population values along with t...