Unraveling the Stability and Magnetic Properties of Bis-Hydrated Mn(II) Complexes via Tailored Ligand Design.

Exploring the electronic structure and dynamic behavior of Mn(II) complexes reveals fascinating magnetic properties and prospective biomedical applications. In this study, we investigate the solvent phase dynamics of heptacoordinated Mn(II) complexes through ab initio molecular dynamics simulations and density functional theory (DFT) calculations with effectively varying temperatures. We observed that the complex with high stability ([Mn(pmpa)(HO)]) remains relatively rigid as the temperature increases to 90 °C, with only a minor change in its radial distribution functions (RDFs), compared to the RDF peaks at 25 °C.

Probing the dynamic behaviour and magnetic identification of seven coordinated Mn(II) complexes: a combined AIMD and multi-reference approach.

We present an in-depth solution phase dynamics of rare seven coordinated pentagonal bipyramidal Mn(II) complexes, together with their binding affinity anticipated using molecular dynamics (AIMD) simulations and density functional theory (DFT). Moreover, the simulations at different temperatures (25 °C and 90 °C) interpret the rigidity and stability of the ligands with Mn(II) ions. An intuitive approach for modulating the easy plane magnetic anisotropy of the mononuclear Mn(II) complex has been revealed by this work.

Exploring π-π interactions and electron transport in complexes involving a hexacationic host and PAH guest: a promising avenue for molecular devices.

Single isolated molecules and supramolecular host-guest systems, which consist of π-π stacking interactions, are emerging as promising building blocks for creating molecular electronic devices. In this article, we have investigated the noncovalent π-π interaction and intermolecular electron charge transport involved in a series of host-guest complexes formed between a cage-like host (H) and polycyclic aromatic hydrocarbon (PAH) guests (G1-G7) using different quantum chemical approaches. The host (H) consists of two triscationic π-electron-deficient trispyridiniumtriazine (TPZ) units that are bridged face-to-face by three ethylene-triazole-ethylene.

Unveiling the Noncovalent Interaction of Thiazol-2-ylidene and Its Derivatives as N-heterocyclic Carbene with Different Proton Donor Molecules.

The importance of noncovalent interaction has gained attention in various domains covering drug and novel catalyst design. The present study mainly characterizes the role of hydrogen bond (H-bond) and other intermolecular interactions in different (1 : 1) complex analogues formed between the N-aryl-thiazol-2-ylidene (YR) and five proton donor (HX) molecules. The analysis of the singlet-triplet energy gap ( ) confirmed the stability of the singlet state for this class of N-aryl-thiazol-2-ylidenes than the triplet state.

Computational insight into a mechanistic overview of water exchange kinetics and thermodynamic stabilities of bis and tris-aquated complexes of lanthanides.

A thorough investigation of Ln complexes with more than one inner-sphere water molecule is crucial for designing high relaxivity contrast agents (CAs) used in magnetic resonance imaging (MRI). This study accomplished a comparative stability analysis of two hexadentate (Hcbda and Hdpaa) and two heptadentate (Hpeada and Htpaa) ligands with Ln ions. The higher stability of the hexadentate Hcbda and heptadentate Hpeada ligands has been confirmed by the binding affinity and Gibbs free energy analysis in aqueous solution.