Soumya Ranjan Dash

CSIR - National Chemical Laboratory, Pune | NCL · Physical and Materials Chemistry Division (NCL)

The catalytic asymmetric borylation of conjugated carbonyls followed by stereoselective intramolecular cascade cyclizations with in situ generated chiral enolates are extremely rare. Herein, we report the enantioselective Cu(I)-catalyzed β-borylation/Michael addition on prochiral enone-tethered 2,5-cyclohexadienones. This asymmetric desymmetrizatio...

Our study introduces the design of inverse sandwich (iSw) complexes incorporating a noble gas compound: xenon trioxide (XeO3). Through comprehensive computational analyses, we have investigated the critical factors influencing their stability by employing a variety of state-of-the-art computational tools. We demonstrated that the coordination numbe...

We have employed the ab initio nanoreactor (AINR) and DFT calculations to explore how the soft impact of comets entering early earth's dense atmosphere could induce chemical reactions in trapped...

We have demonstrated a unique reductive coupling of 4‐iodophenyl isocyanide, facilitated by a perimidine‐based N‐heterocyclic germylene (NHGe), which yields a bis‐spirogerma compound featuring simultaneous C−C and C−N bond formation. This reaction, which leads to the oxidation of germanium from +2 to +4, represents a significant departure from prev...

The C–F bond activation of perfluoronaphthalene by 5-SIDipp led to the dicationic salts with two fluorides (3·2HF2) or B2F7 as counter-anions (3∙2B2F7). Anion exchange reaction of 3∙2B2F7 with NBu4PF6 afforded...

Polyethylene is the single largest volume polymer produced globally using Ziegler-type catalysts. Numerous modifications have been reported in search of a better catalyst that can control molecular weight, polydispersity, and branching. In our attempts to identify a suitable imine thiophene-ligated chromium complex, we examined 9 different titanium...

We have demonstrated a unique reductive coupling of 4‐iodophenyl isocyanide, facilitated by a perimidine‐based N‐heterocyclic germylene (NHGe), which yields a bis‐spirogerma compound featuring simultaneous C‒C and C‒N bond formation. This reaction, which leads to the oxidation of germanium from +2 to +4, represents a significant departure from prev...

Various aza‐crowns with different sizes and substituents have been explored computationally as potential hosts for stabilizing the explosive guest xenon trioxide (XeO3) through σ‐hole‐mediated aerogen bonding interactions. Interestingly, aza‐crowns demonstrate superior binding towards XeO3 compared to their oxygen and thio counterparts. However, un...

In order to control the explosiveness and shock sensitivity of XeO3, we have investigated its plausible interaction with various non‐aromatic coordinating solvents, serving as potential Lewis base donors, through density functional theory (DFT) calculations. Out of twenty six such solvents, the top ten were thus identified and then thoroughly exami...

A small library of 21 sulfoester and sulfonamide derivatives comprising two aromatic rings was synthesized to investigate the effect of the presence of either electron-donating (ED) or electron-withdrawing (EW) group...

In pursuit of enhancing the stability of the highly explosive and shock-sensitive compound XeO3, we performed quantum chemical calculations to investigate its possible complexation with electron-rich crown ethers, including 9-Crown-3, 12-Crown-4, 15-Crown-5, 18-Crown-6, and 21-Crown-7, as well as their thio analogues. Furthermore, we expanded our s...

Treatment of trans-[Ir(H)(N)2(iPr)4(POCOP)(DMAP)][BAr4f] (2) with H2 (1 bar) under ambient conditions (298 K) results in trans-[Ir(H)(η2-H2)(iPr)4(POCOP)(DMAP)][BAr4f] (3) complex. Complex 3 exhibits H-atom site exchange between the bound H2 and the...

In this work, 5‐SIDipp [SIDipp=1,3‐bis(2,6‐diisopropylphenyl)‐imidazolin‐2‐ylidene] (1) derived Chichibabin's hydrocarbon with an octafluorobiphenylene spacer (3) has been reported. The addition of two equivalents of 5‐SIDipp with decafluorobiphenyl in presence of BF3 gives the double C−F bond activated imidazolium salt with two tetrafluoroborate a...

This paper describes the rare use of a 6‐membered saturated N‐heterocyclic carbene (NHC) known as 1,3‐di(2,6‐diisopropylphenyl) tetrahydropyrimidine‐2‐ylidene (abbreviated as 6‐SIDipp) as a ligand in zinc chemistry. We report on the investigation of the reactions between 6‐SIDipp and ZnX2, which resulted in a range of new monomeric 6‐SIDipp⋅ZnX2 co...

The synthetic feasibility and excellent luminescence features of organic molecules attracted much attention and were eventually found useful in lighting applications. In this context, a solvent‐free organic liquid having attractive thermally activated delayed fluorescence features in bulk along with high processability has prime importance. Herein,...

Herein, we report 2,2'-pyridylpyrrolide (PyPyrH) ligand supported two magnesium complexes (1 & 2), which demonstrate bright luminescence with a quantum yield of 22% and 14% in the solid state, respectively....

P(NDI2OD-T2), also known as Polyera ActivInk N2200, was synthesized by the atom-economic Direct Hetero Arylation Polymerization (DHAP) route using a newly designed A-B-A monomer. The new monomer design involved flanking naphthalene diimide with bithiophene units in the bay position, which was further polymerized with bay substituted 1, 4-dibromo na...

In this work, naphthalimide derived functionalized silica material SiO2@NAPIA (2,2‘((((propylazanediyl)bis(methylene))bis(2,1-phenylene))bis(oxy))bis(N-(1,3-dioxo-1H-benzo[de]isoquinoline-2(3H)-yl)acetamide)) was constructed as a dual signaling and remediation material for ferric ions from a pool of 35 common ions (cations and anions) in the aqueou...

This study investigates four machine-learning (ML) models to predict the redox potentials of phenazine derivatives in dimethoxyethane using density functional theory (DFT). A small data set of 151 phenazine derivatives having only one type of functional group per molecule (20 unique groups) was used for the training. Prediction accuracy was improve...

Reaction of a four coordinate, 16-electron Ir complex, [Ir(iPr)4(POCOP)(PPh3)] (4) ((iPr)4(POCOP = 2,6-bis(di-iso-propyl phosphinito)benzene, κ³-C6H3-1,3-[OP(ⁱPr)2]2), with H2 resulted in an oxidative addition product, cis-dihydride complex, cis-[Ir(H)2(iPr)4(POCOP)(PPh3)] (cis-5) presumably via the intermediacy of a sigma complex, [Ir(η²-H2)(iPr)4...

Designing of two dimensional surfaces and interfaces with light-active materials has been established as a versatile approach to increase their photocatalytic activity. In the present work, n-type anatase TiO2 coupled with p-type B-doped g-C3N4 nanosheet (BCN) were fabricated and Au-Cu nanoalloy with varying atomic ratio were deposited on the p-n h...

A series of Cu-Ag bimetal alloys decorated on SiO2and the fabrication of few-layer S-doped graphitic carbon nitride (SC) warped over it to form a core-shell nanostructured morphology have been demonstrated and well characterized through various physiochemical techniques. HRTEM data confirmed the formation of a compact nanojunction between the SiO2a...

A glycerol‐triazole tethered rhodamine based colorimetric and fluorimetric sensor 3′,6′‐bis(diethylamino)‐2‐(((1‐(1,3‐dihydroxypropan‐2‐yl)‐1H‐1,2,3‐triazol‐4‐yl)methylene)aminospiro [isoindoline‐1,9′‐xanthen]‐3‐one (L1) is designed and synthesized for the selective recognition of Cu²⁺ ion. The sensor L1 allows naked eye detection of Cu²⁺ ion with...

At the dawn of the Universe, the ions of the light elements produced in the Big Bang nucleosynthesis recombined with each other. In our present study, we have tried to mimic the conditions in the early Universe to show how the recombination process would have led to the formation of the first ever formed diatomic species of the Universe: HeH⁺, as w...

A series of pyrazol-derived thiosemicarbazone ligands (L1–L4) were synthesized and reacted with [Ru(p-cymene)(μ-Cl)Cl]2 to yield a series of “piano-stool”-type binuclear ruthenium (II)–arene-thiosemicarbazone complexes (C1–C8) of the general type [(Ru(η⁶-p-cym)L)2(μ-im/azpy)] Cl1–2 (L = diphenylpyrazole thiosemicarbazone; cym = p-cymene; im = imida...

A phosphite mediated stereoretentive C-H alkylation of N-alkylpyridinium salts derived from chiral primary amines was achieved. The reaction proceeds through the activation of the N-alkylpyridinium salt substrate with a nucleophilic phosphite catalyst, followed by a base mediated [1,2] aza-Wittig rearrangement and subsequent catalyst dissociation f...

Binuclear Ru(II)-arene complexes [(η6-pcym)(Flq)Ru(μ-im/μ-azpy)Ru(Flq)(η6-p-cym)]Cl (C1–C8) (cym = cymene; Flq = fluoroquinolones; im = imidazole; azpy = 4,4′azo pyridine) have been synthesized and characterized by elemental analysis, molar conductivity and various spectral techniques (ESI-MS, IR, UV-Vis and 1H-NMR). The geometry of the complexes w...

Photoredox and organo-catalysis denote powerful construction tools for new classes of carbon–carbon bonds, where incisive amalgamation of both the approaches over a single, recyclable platform can bring about synergic and eco-friendly reactions under mild conditions. Aiming at enamine-based photoredox catalysis for atom-economic and metal-free sp³...

A thermal O-to-C [1,3]-rearrangement of α-hydroxy acid derived enol ethers was achieved under mild conditions. The 2-aminothiophenol protection of carboxylic acids facilitates formation of the [1,3] precursor and its thermal rearrangement via stabilization of a radical intermediate. Experimental and theoretical evidence for dissociative radical pai...

The synthetically modified green fluorescent protein chromophore analogue 3,4,5-tri­meth­oxybenzyl­idene imidazolinone (1) yielded five polymorphs (I, II, III, IV, V) concomitantly irrespective of the solvent used for crystallization. The pentamorphic modification of 1 is solely due to the interplay of iso-energetic weak intermolecular interactions...

Four new ferrocenyl substituted thiosemicarbazone ligands (L1–L4) and their corresponding binuclear ruthenium(II) arene complexes of the general type [(η⁶-p cym)(L)Ru(μ-im)Ru(L)(η⁶-p-cym)]Cl (C1–C4) and [(η⁶-p cym)(L)Ru(μ-azpy)Ru(L)(η⁶-p-cym)]Cl2 (C5–C8) (cym = cymene, im = imidazole, azpy = 4,4′-azopyridine) have been synthesized and characterized...

In this paper, we have used two N,O‐ketiminato ligands (L1 and L2) with biphenyl and terphenyl substituent on the nitrogen atom. Deprotonation of L1 with KN(SiMe3)2 and subsequent reaction with MgI2 led to a homoleptic dinuclear magnesium complex (1) with a Mg2O2 four‐membered ring. Deprotonation with nBuLi and subsequent reaction with MgI2 afforde...

Mixed ligand Ru(II) phenanthroline complexes of the type [Ru(1,10-phen)2Flq]ClO4 (RPFlq-1-3) and “piano-stool”-type Ru(II) arene complexes [Ru(η⁶-p-cymene)Cl(Flq)] (RAFlq-1-3), where Flq = fluoroquinolone, have been synthesized, characterized and studied for their anticancer potential. DFT calculations were in line with the proposed structures, whe...

Metal−organic frameworks (MOFs) show distinctive superiority for carbon dioxide (CO2) capture and luminescent sensing of toxic pollutants over other materials, where combination of both these properties together with improvement of hydrolytic stability and pore functionality is critical to environmental remediation applications. The Ni(II)-framewor...

An oxidovanadium(V) complex [VO(SGly)(bpy)]ClO4 (H2SGly=N‐(2‐hydroxybenzyl)‐L‐glycine; bpy=2,2′‐bipyridine) was synthesized and characterized by spectroscopic studies (IR, UV‐vis, ESI‐MS). The theoretical structure of the complex was optimized by density functional theory (DFT) calculations. The multifunctionality of this oxidovanadium complex was...