Unveiling the molecular mechanism of Mn and Zn-catalyzed Ullmann-type C-O cross-coupling reactions.

A detailed theoretical study delving into the molecular mechanisms of the Ullmann-type -arylation reactions catalyzed by manganese and zinc metal ions has been investigated with the aid of the density functional theory (DFT) method. In contrast to the redox-active mechanisms proposed for classical Ullmann-type condensation reaction, a redox-neutral mechanism involving σ-bond metathesis emerged as the most appealing pathway for the investigated high-valent Mn(II) and Zn(II)-catalyzed -arylation reactions. The mechanism remains invariant with respect to the nature of the central metal, ligand, base, This unusuality in the mechanism has been dissected by considering three cases: ligand-free and ligand-assisted Mn(II)-catalyzed -arylation reaction and ligand-assisted Zn(II)-catalyzed -arylation reactions.

On three new species of the earthworm genus Drawida Michaelsen, 1900 (Clitellata: Moniligastridae) from south-western India.

Three new earthworm species of the genus Drawida Michaelsen, 1900, namely D. jatinderi Narayanan, sp. nov.

Mechanistic Views on First-row Earth-Abundant Transition Metal Catalyzed Ullmann-type O-Arylation Reactions.

Transition metal-catalyzed reactions have attracted much attention in synthetic organic chemistry due to their important role in the formation of C-heteroatom bonds. Ullmann coupling has risen in prominence in recent decades owing to its utilization in the synthesis of biaryl ethers found in a wide range of natural products together with biologically essential molecules, including antibiotics and major industrial polymers. In this article we provide the current understanding of the theoretical aspects of the underlying mechanism of the Ullmann-type O-arylation reaction.

A Quantum Chemical Investigation into the Molecular Mechanism of the Atmospheric Reactions of Chemi-Ions with Nitrogen and Nitrogen Oxides.

Nitrogen oxides and chemi-ions are atmospheric pollutants with considerable aeronomic interest. These toxicants can react with each other, producing various ionic species and highly reactive by-products that play a crucial role in aerosol clustering and mediate several important atmospheric reactions. Understanding the chemical reactivity of these pollutants can provide essential information for controlling their excess emission into the atmosphere.

Flexible Nano-TiO Sheets Exhibiting Excellent Photocatalytic and Photovoltaic Properties by Controlled Silane Functionalization-Exploring the New Prospects of Wastewater Treatment and Flexible DSSCs.

TiO nanoparticles surface-modified with silane moieties, which can be directly coated on a flexible substrate without the requirement of any binder materials and postsintering processes, are synthesized and characterized using X-ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy, Brunauer-Emmett-Teller, X-ray photoelectron spectroscopy, Raman spectroscopy, photoluminescence spectroscopy, time-correlated single-photon counting, and transmission electron microscopy. The viability of the prepared surface-modified TiO (M-TiO) sheets as a catalyst for the photo-induced degradation of a model dye, methylene blue, was checked using UV-visible absorption spectroscopy. The data suggest that, compared to unmodified TiO, M-TiO sheets facilitate better dye-degradation, which leads to a remarkable photocatalytic activity that results in more than 95% degradation of the dye in the first 10 min and more than 99% of the degradation in the first 50 min of the photocatalytic experiments.

Low cost, high efficiency flexible supercapacitor electrodes made from areca nut husk nanocellulose and silver nanoparticle embedded polyaniline.

Energy storage is a key aspect in the smooth functioning of the numerous gadgets that aid easy maneuvering through modern life. Supercapacitors that store energy faradaically have recently emerged as potential inventions for which mechanical flexibility is an absolute requirement for their future applications. Flexible supercapacitors based on nanocellulose extracted from easily available waste materials low cost methods have recently garnered great attention.

A detailed theoretical investigation to unravel the molecular mechanism of the ligand-free copper-catalyzed Suzuki cross-coupling reaction.

The Suzuki-Miyaura coupling (SMC) represents a very efficacious method for constructing C-C bonds in organic synthesis. The ligand-free variants of SMC have been grabbing attention these days. Despite this momentousness, the mechanistic details of the ligand-free variants are scant in the literature.

Rapid Computational Approach Towards Designing Singlet-Fission Chromophores by Tuning the Diradical Character of Heteroatom-Doped Polycyclic Aromatic Hydrocarbons Using the Atom-Specific Fukui Function.

Singlet fission (SF) is proposed as a promising method to circumvent the Shockley-Queisser threshold of single junction photovoltaics. Progress towards realizing efficient SF-based devices has been impeded by the fact that only a handful of molecules and their derivatives practically exhibit efficient SF. In the present work, we demonstrate a TDDFT-based rapid and cost-effective computational approach for designing SF chromophores by doping various atomic sites (substituting carbon atoms) of polycyclic aromatic hydrocarbons with nitrogen, phosphorus, and silicon.

Scope of surface-modified molecular and nanomaterials in gel/liquid forms for developing mechanically flexible DSSCs/QDSSCs.

The advanced lifestyle of the human race involves heavy usage of various gadgets which require copious supplies of energy for uninterrupted functioning. Due to the ongoing depletion of fossil fuels and the accelerating demand for other energy resources, renewable energy sources, especially solar cells, are being extensively explored as viable alternatives. Flexible solar cells have recently emerged as an advanced member of the photovoltaic family; the flexibility and pliability of these photovoltaic materials are advantageous from a practical point of view.