Tumpa Sadhukhan

• MSc, PhD
• Assistant Professor (Research) at SRMIST

We extend the application of our multilayer molecules-in-molecules (MIM) fragmentation-based method to the study of open-shell systems, particularly organic radicals. A test set of organic mono-, di- and polyradicals with a wide range in size, containing up to 360 atoms, was investigated. Total energies computed with MIM using density functional th...

p>Fluorescence is critical to many advanced materials including OLEDs and bioimaging. While molecular fluorophores that show bright emission in solution are potential sources of these materials, their emission is frequently lost in the solid state preventing their direct translation to optical applications. Unpredictable packing and coupling of dye...

The increasing prominence of metal‐organic frameworks (MOFs) in gas separation technologies has sparked significant interest in their application in flue gas treatment. Nevertheless, the adsorption of acidic gases in MOFs presents significant challenges owing to their complex interactions with the framework. The adsorption interactions of acidic ga...

A novel ferrocene-conjugated bimetallic Os(II) photocatalyst (OsFe) showed micromolar photocatalytic anticancer activity against Triple-negative breast cancer cells via NADH oxidation and caspase 3 activation under visible light.

Alkaline water electrolysis despite being blessed with abundant and cheap non-noble metals-based anode catalysts, the cathodic hydrogen evolution reaction (HER) continues to be the pain even for the state-of-the-art Pt....

The interesting physiochemical characteristics of metal‐organic frameworks (MOFs) have made them attractive materials for photocatalytic hydrogen evolution reactions. In this study, UiO‐66 was developed through the addition of iron to form nano sphere‐shaped mixed metal Zr, Fe‐UiO‐66 (UZF), and it was further composite with nanosheets of reduced gr...

Chemical modification is a powerful strategy for tuning the electronic properties of 2D semiconductors. Here we report the electrophilic trifluoromethylation of 2D WSe2 and MoS2 under mild conditions using the reagent trifluoromethyl thianthrenium triflate (TTT). Chemical characterization and density functional theory calculations reveal that the t...

Sulphidation of a CuNi alloy of Cu:Ni ratio 81:19 led to an exponential activity enhancement in alkaline methanol oxidation reaction (MOR) by four-folds due to an order of magnitude increase...

Chemical modification is a powerful strategy for tuning the electronic properties of 2D semiconductors. Here we report the electrophilic trifluoromethylation of 2D WSe2 and MoS2 under mild conditions using the reagent trifluoromethyl thianthrenium triflate (TTT). Chemical characterization and density functional theory calculations reveal that the t...

Transition metal dichalcogenides (TMDs) are fascinating and prodigious considerations in the electrochemical energy storage sector because of their two/dimensional chemistry as well as heterogeneous characteristics. Herein, we synthesized interconnected WS2...

Emulating angstrom-scale dynamics of the highly selective biological ion channels is a challenging task. Recent work on angstrom-scale artificial channels has expanded our understanding of ion transport and uptake mechanisms under confinement. However, the role of chemical environment in such channels is still not well understood. Here, we report t...

A novel porous metal–organic framework, Co(btc)(bpy) , Co-MOF-3a was prepared by employing a bipyridyl ligand, benzene tricarboxylic acid and Co(NO3)2.6H2O and was completely characterized. The mesoporous nature of MOF catalyst...

The design of advanced optical materials based on triplet states requires knowledge of the triplet energies of the molecular building blocks. To this end, we report the triplet energy of cyanostar (CS) macrocycles, which are the key structure-directing units of small-molecule ionic isolation lattices (SMILES) that have emerged as programmable optic...

The development of PtIV prodrugs that are reduced into the therapeutically active PtII species within the tumor microenvironment has received much research interest. In order to provide spatial and temporal control over the treatment, there is a high demand for the development of compounds that could be selectively activated upon irradiation. Despi...

Two-dimensional (2D) materials have attracted attention for quantum information science due to their ability to host single-photon emitters (SPEs). Although the properties of atomically thin materials are highly sensitive to surface modification, chemical functionalization remains unexplored in the design and control of 2D material SPEs. Here, we r...

Die Entwicklung von Pt IV ‐Prodrugs, die in der Mikroumgebung des Tumors zu therapeutisch aktiven Pt II ‐Spezies reduziert werden, hat großes Forschungsinteresse geweckt. Um eine räumliche und zeitliche Kontrolle über die Behandlung zu ermöglichen, besteht ein großer Bedarf an der Entwicklung von Verbindungen, die bei Bestrahlung selektiv aktiviert...

Quantifying the content of metal‐based anticancer drugs within single cancer cells remains a challenge. Here, we used single‐cell inductively coupled plasma mass spectrometry to study the uptake and retention of mononuclear (Ir1) and dinuclear (Ir2) IrIII photoredox catalysts. This method allowed rapid and precise quantification of the drug in indi...

Surface chemistry is increasingly important for a number of applications, from catalysis to molecular qubits. For the qubit application, it is imperative that the energy levels of surface species involved in the process of interest are energetically distinct – that is addressable and not buried below or coincident with the substrate energy levels....

Four photo‐catalysts of the general formula [Ir(CO6/ppy)2(L)]Cl where CO6=coumarin 6 (Ir1–Ir3), ppy=2‐phenylpyridine (Ir4), L=4′‐(3,5‐di‐tert‐butylphenyl)‐2,2′ : 6′,2′′‐terpyridine (Ir1), 4′‐(3,5‐bis(trifluoromethyl)phenyl)‐2,2′ : 6′,2′′‐terpyridine (Ir2 and Ir4), and 4‐([2,2′ : 6′,2′′‐terpyridin]‐4′‐yl)‐N,N‐dimethylaniline (Ir3) were synthesized a...

Photocatalytic anticancer profile of a IrIII photocatalyst (Ir3) with strong light absorption, high turnover frequency, and excellent biocompatibility is reported. Ir3 showed selective photo‐cytotoxicity against cisplatin‐ and sorafenib‐resistant cell lines while remaining dormant to normal cell lines in the dark. Ir3 exhibited excellent photo‐cata...

Fluorescence is critical to applications in optical materials including OLEDs and photonics. While fluorescent dyes are potential key components of these materials, electronic coupling between them in the solid state quenches their emission, preventing their reliable translation to applications. We report a universal solution to this long-standing...

Fluorophores are powerful tools for the study of chemistry, biology and physics. However, fluorescence is severely impaired when concentrations climb above 5 M as a result of effects like self-absorption and chromatic shifts in the emitted light. Herein, we report the creation of a charge-transfer (CT) fluorophore and the discovery that its emissi...

Amines are ubiquitous in the chemical industry and are present in a wide range of biological processes, motivating the development of amine-sensitive sensors. There are many turn-on amine sensors, however there are no examples of turn-on sensors that utilize the amine's ability to react by single electron transfer (SET). We investigated a new turn-...

Triose sugar, 1,3-Dihydroxy acetone (DHA) on treatment with Fenton’s reagent releases CO under physiological conditions. The release of CO has been demonstrated by myoglobin assay and quantum chemical studies. The mechanistic study has been carried out using B3LYP/6–311++G(d,p), M06–2X/6-311++G(d,p) and CCSD(T)//M06–2X/6-311++G(d,p) level of theori...

The C–X [X = Cl, Br] bond dissociation is a challenging problem due to its high activation barrier. Many transition metal-based clusters, acting as catalysts, are known to dissociate this bond. We have carried out DFT-based calculation and found that small-sized aluminum clusters can break these bonds quite effectively with a high rate constant. Ou...

This work aims to verify the experimental thermochemistry of the reactions involved in Calvin cycle that produces glucose equivalent by using products from the light-activated reactions in chloroplast. The molecular geometry of each involved species in water has been optimized by density functional theory using SCRF-PCM methodology at M06-2X/6-311...

Low-spin ground states and low-lying excited states of higher spin have been investigated for four pyrene-oxoverdazyl monoradicals 1-4 and eight pyrene-di-oxoverdazyl diradicals 5-12. The ground states for quartet and quintet spin symmetries that are in reality excited states have been found in the region 565 nm - 775 nm above the respective electr...

An understanding of the temperature-dependence of solubility of carbon dioxide (CO2) in water is important for many industrial processes. Voluminous work has been done by both quantum chemical methods and molecular dynamics (MD) simulations on the interaction between CO2 and water, but a quantitative evaluation of solubility remains elusive. In thi...

Intramolecular magnetic exchange coupling constants are determined for seven isolated metaphenylene based dinitroxide diradicals by unrestricted density functional methodology (UDFT) using a number of hybrid functional such as B3LYP, B3LYP-D3, M06-2X, HSE and LC-ωPBE. Geometry optimizations for both triplet and broken symmetry solutions are perform...

We have investigated the ground state spin of ten pairs of possible photochromic diradical isomers by quantum chemical methods. Dihydrogen pyrenes and dinitrile pyrenes have been chosen as spacers with radical centers attached at (1,7) and (1,8) locations. Oxo-verdazyl has served as radical center, and both C- and N- linkages have been investigated...