Nivedita Acharjee

Nivedita Acharjee
Durgapur Government College · Department of Chemistry

PhD

About

101
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Introduction
Molecular Electron Density Theory Theoretical Implications of [3+2] Cycloaddition Reactions

Publications

Publications (101)
Article
The strain‐promoted [3 + 2] cycloaddition (SP‐32CA) reactions of two diazoalkanes with strained dibenzocyclooctyne (DIBO) have been studied within the molecular electron density theory. Analysis of the electron localisation function of diazoalkanes allows characterising their pseudoradical structures. These pmr‐type 32CA reactions, which follow a o...
Article
The strain-promoted [3+2] cycloaddition (SP-32CA) reactions of phenyl azide with a series of five strained cycloalkynes C5–C9 have been studied within molecular electron density theory (MEDT) at the MPWB1K/6-311G(d,p) computational level. These zwitterionic type SP-32CA reactions take place through a one-step mechanism, with activation enthalpies i...
Chapter
Organic Chemistry has evolved continuously as the backbone for the sustainability of different disciplines such as medicinal chemistry, chemical biology, biochemistry, biotechnology, material science, polymers, and nanotechnology. The beauty of organic reactions lies in their unique structural framework, reactivity, and selectivity, interesting stu...
Article
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The BF3 Lewis acid (LA) catalyzed [3+2] cycloaddition (32CA) reaction of 1‐pyrroline‐1‐oxide (PNO) with 2,3‐dihydrofuran (DHF) has been studied within the molecular electron density theory (MEDT) at the ωB97X‐D/6‐311G(d,p) computational level. Electron localization function (ELF) characterizes PNO and the corresponding PNO : BF3 complex as zwitteri...
Article
The zwitterionic (zw-) type intramolecular [3 + 2] cycloaddition (IM32CA) reactions of C,N-disubstituted nitrones bearing acyclic and cyclic alkene functionalities have been studied from the molecular electron density theory (MEDT) perspective. The nitrones under study were classified as zwitterionic species from the topological analysis of the ele...
Article
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The relative reactivity and cis/trans selectivity of the intramolecular [3+2] cycloaddition (IM32CA) reactions of nitrile oxide (NO), azide (AZ), nitrile sulfide (NS) and nitrile ylide (NY), leading to functionalized heterocycles are studied within the Molecular Electron Density Theory. The kinetically controlled IM32CA reactions are predicted to b...
Article
The molecular structure of hydrazinium phosphate (H2DP) has been compared to the optimal structure determined byadvanced quantum chemical methods, including DFT and MP2, using the 6-311G basis set. Hirschfeld surface analysis was employed to identify specific molecular interactions. The surface analyses of contours (dnorm, di, and de) and fingerpri...
Preprint
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The analysis and modeling of the CIGS layer using impedance spectroscopy is crucial for understanding and enhancing the performance of CIGS-based solar cells. Impedance spectroscopy characterizes the electrical and optical properties of materials across a range of frequencies, providing insights into charge transport processes, recombination mechan...
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This study introduces the novel Tryptanthrin-malononitrile Knoevenagel adduct (2CTMA) compound as a potential means to enhance the energy efficiency of building window panes, accompanied by a design approach involving the incorporation of a 2CTMA layer between glass plates. The design allows infrared (IR) radiation to pass through while maintaining...
Article
The controlled slow evaporation process conducted at room temperature has produced a novel hybrid material denoted as (2-hydroxyethyl) trimethylammonium dihydrogen phosphate [2-HDETDHP] (C5H14NO+, H2PO4−), synthesized through the solution growth method. X-ray crystallography analysis reveals a triclinic structure with a filling rate of P and a Z va...
Article
Using first principles, the electrical response of carbon nanocones (NC) to the drug benzamide (BZE) was investigated using density functional theory (DFT). The adsorption energies of BZE at the nanocone’s bottom (Complex I), side (Complex II), and top (Complex III) are −88.35 kcal/mol, −45.46 kcal/mol and −48.73 kcal/mol. The two other adsorptions...
Preprint
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The controlled slow evaporation process conducted at room temperature has yielded a novel hybrid material designated as (2-hydroxyethyl) trimethylammonium dihydrogen phosphate [2-HDETDHP] (C 5 H 14 NO ⁺ , H 2 PO 4 ⁻ ), cultivated through the solution growth method. X-ray crystallography analysis indicates that the material adopts a triclinic struct...
Article
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The intramolecular [3 + 2] cycloaddition (IM32CA) reactions of azides and diazoalkanes leading to fused tricyclic 1,2,3-triazolines and 1-pyrazolines have been studied at the MPWB1K/6-311G(d,p) computational level within the molecular electron density theory (MEDT). The IM32CA reactions of azides are classified as zw- type following non-concerted o...
Article
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The [3+2] cycloaddition (32CA) reaction between cyclic azomethine ylide (generated from N-phenacylquinolinium bromide) and N-arylmaleimide, leading to pyrrolo[1,2-a]quinolone, has been investigated using the Molecular Electron Density Theory at the B3LYP/6-311++G(d,p) computational level with D3 correction. This study focuses on the zwitter-ionic t...
Article
The [3 + 2] cycloaddition (32CA) reactions of C-(4-methoxyphenyl)-N-phenyl nitrile imine (NI) with a series of ethylene derivatives of increased electrophilic character have been studied within the framework of Molecular Electron Density Theory (MEDT). These 32CA reactions are kinetically controlled with activation Gibbs free energies between 14.8...
Article
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The influence of ethylene substitution and the tether length between the two reacting counterparts on the selectivity and reactivity of the intramolecular [3 + 2] cycloaddition (IM32CA) reactions of cyclic nitrones leading to tricyclic isoxazolidines have been studied within the Molecular Electron Density theory at the MPWB1K/6‐311G(d,p) computatio...
Article
The inhibiting effect of chloroquine compounds (ChCs) on the SARS-CoV-2 virus represents a highly debated form of study owing to the emerging proposals of mechanistic implications for exploring the mode of action of ChCs on the virus. Keeping in view the emerging significance of chloroquine derivatives, the present study was performed to screen...
Article
The study of interaction and adsorption of drug molecules on the active surface of noble metal nanocluster is of particular interest due to effective change in the properties of the drug molecules. Surface-enhanced Raman scattering (SERS) theoretical calculations were performed to investigate the adsorption properties of pretomanid (PTD) on pyramid...
Article
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The [3 + 2] cycloaddition (32CA) reactions of a series of pyridinium bis(methoxycarbonyl)methylides (PMYs) and pyridinium dicyanomethylides (PCYs) with cyclooctyne to generate indolizines have been studied within the Molecular Electron Density Theory (MEDT). Interestingly, the electronic structure of these azomethine ylides (AYs) revealed from the...
Preprint
Full-text available
The [3 + 2] cycloaddition (32CA) reaction between cyclic azomethine ylide (generated from N -phenacylquinolinium bromide) and N -arylmaleimide, leading to pyrrolo[1,2-a]quinolone, has been investigated using the Molecular Electron Density Theory (MEDT) at the B3LYP/6-311 + + G(d,p) computational level. This study focuses on the zwitter-ionic type 3...
Article
Full-text available
The intramolecular [3 + 2] cycloaddition (32CA) reactions of allenic nitrones have been studied within the molecular electron density theory (MEDT) at the MPWB1K/6-311G(d,p) computational level. These zwitter-ionic type 32CA reactions show high activation free energies between 22.2 and 34.9 kcal mol⁻¹ in ethanol consistent with their predicted non-...
Article
Full-text available
The [3 + 2] cycloaddition (32CA) reactions of N-methyl-C-(2-furyl) nitrone with maleimide derivatives have been studied in gas phase, ethanol and acetonitrile within the Molecular Electron Density Theory (MEDT) framework at the B3LYP-D3/6-31G(d) level. Topological analysis allows classifying the nitrone as a zwitterionic (zw-) three-atom component...
Article
The zw- type [3+2] cycloaddition (32CA) reactions of benzonitrile N-oxide with a series of substituted benzylideneanilines have been studied within the Molecular Electron Density Theory (MEDT) at the B3LYP/6-31G(d) computational level. The presence of dimethylamino and methoxy substituents in the aromatic rings of benzylideneaniline makes the react...
Article
Important biological compounds, namely, methyl 3-amino-4-(4-bromophenyl)thiophene-2-carboxylate (BPTC) and methyl 3-amino-4-(4-chlorophenyl)thiophene-2-carboxylate (CPTC), were characterized using complementary techniques of Fourier transform infrared (FT-IR), Raman spectroscopy. Nuclear magnetic resonance spectroscopy (NMR) confirmed the structura...
Article
The Grignard reagent promoted [3+2] cycloaddition (32CA) reaction of mesitonitrile oxide (MNO) with Baylis-Hilman adduct (BHA) has been studied within the Molecular Electron Density Theory (MEDT) at the B97X-D/6-311G(d,p) computational...
Article
Due to its negative effects on people, melamine contamination in food products are detected and filtered. Amongst several sensory schemes for the screening of melamine poisoning, one of the most promising techniques is the use of nanomaterial based sensing for real time applicability in industries. In the current work, we have looked into the way m...
Article
Density Functional Theory (DFT) computations were performed to investigate the optical properties of dihydropyrimidine (DHP) and metal clusters of copper (Cu), gold (Au), and silver (Ag). The charge transfers from the metal cluster to DHP through the NH group are revealed by molecular electrostatic potential (MEP) surface and Mulliken charge analys...
Article
An adamantane-thione derivative, 3-(adamantan-1-yl)-4-(4-fluorophenyl)-1-[(4-phenylpiperazin-1-yl)methyl]-4,5-dihdyro-1H-1,2,4-triazole—5-thione (ATT) is investigated experimentally and theoretically to predict its various chemical and electronic properties. The solvation energies are predicted in acetone, DMSO, ethanol and water and acetone is a b...
Article
Using metal substrates that are nanoscale in size, surface-enhanced Raman scattering (SERS) is a technique for enhancing the Raman signal of biomolecules. Numerous industries including sensing materials, adsorption and medical devices, use nanomaterials like nanocages and nanoclusters. To discover a possible novel sensor platform involving a small...
Article
In this study, pristine C12, Al6N6, Al6P6, B6N6 and B6P6 nanoclusters (NCs) were used as platforms for the adsorption of 5-fluoro-1H-pyrimidine-2,4-dione (FPD). The binding resulting energy interactions and electronic properties were explored through density functional theory (DFT) calculations we well as quantum theory of atoms in molecules (QTAIM...
Article
With the aid of density functional theory (DFT) and time-dependent DFT simulations, the adsorption of 2-amino-1,7-dihydropurin-6-one (ADO) on coronene and coronene that has been doped with boron and nitrogen has been investigated. While conducting this study, the binding energy, charge analysis, orbital analysis, quantum theory of atom in molecules...
Article
In this work, Density Functional Theory (DFT) and Quantum theory of atoms-in-molecules (QTAIM) were employed to help determine nature of binding the model graphene hydrocarbon sumanene (SME) and 3-methyl-1H-imidazole-2-thione (methimazole) (MZE) which is an anti-thyroid drug. Metrics on binding energies for different molecular configurations help b...
Article
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The carbenoid‐type (cb‐type) intramolecular [3+2] cycloaddition (IM32CA) reactions of four fluorinated azomethine ylides (AYs) bearing an ester carbonyl substituent have been studied from the molecular electron density theory (MEDT) perspective. The presence of two fluorine atoms in these species changes the pseudodiradical structure of the simples...
Article
In the present work, the experimental and theoretical reports on electronic and vibrational features of doxylamine succinate (DXS) are presented. The vibrational spectra were documented and wavenumbers were obtained theoretically assigned by means of potential energy distribution. In DXS, N-H…O and C-H…O intermolecular hydrogen bonding contacts are...
Article
Nitrile imines (NIs) serve as a special class of three atom components (TACs) due to their versatile generation, both thermally and photochemically, and the resulting inherent reactivity. The [3 + 2] cycloaddition (32CA) reactions of NIs recently share the top-shelf priority in toolbox of synthetic chemists owing to their wide applications in bioor...
Article
Full-text available
The intramolecular [3+2] cycloaddition (32CA) reactions of azido alkynes leading to spirocyclic, tricyclic, and bicyclic triazolooxazines has been studied within the molecular electron density theory (MEDT) at the MPWB1K/6-311G(d,p) level. The electron localization function (ELF) characterizes the azido alkynes as zwitterionic species. Analysis of...
Preprint
The [3+2] cycloaddition (32CA) reactions of N-methyl-C-(2-furyl) nitrone with maleimide derivatives have been studied in gas phase, ethanol and acetonitrile solvents within the Molecular Electron Density Theory (MEDT) framework at the B3LYP-D3/6-31G(d) level. Topological analysis classifies the nitrone as a zwitter-ionic (zw-) three atom component...
Article
The importance of impurity-related detection and certification in drug manufacture is highlighted in this study, which presents theoretical structural and spectral properties of clomipramine (CPA) and methotrimeprazine HCl (MPH) as well as their adsorption on graphene and fullerene. Investigating adsorption may reveal details about their reactivity...
Article
Owing to their low cost and improved energy efficiency, the dye-sensitized solar cells (DSSC) share significant priority in the toolbox of solar cell researchers. Herein, nine mononuclear Ru, Rh and Ir half sandwich complexes used in dye sensitized solar cells containing the phenyl hydrazone functionality and N,N chelating sites have been studied....
Article
Pyrazole is one the most promising nitrogen containing chemical groups with pharmacological effects. The solvation effects, spectroscopic analysis and molecular dynamics (MD) simulations with reactivity analysis of 1-{3-(4-chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4.5-dihydro-1H-pyrazol-1-yl}-butan-1-one (CPB) are reported. The solvation energies wer...
Article
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A combined experimental and theoretical study is presented to predict and analyze the inhibition efficiency and adsorption mechanism of 4-aminobenzoic acid molecule for copper corrosion in molar nitric acid. Experimentally, the investigation has been performed through polarization curves, electrochemical impedance spectroscopy (EIS), scanning elect...
Preprint
Full-text available
The intramolecular [3+2] cycloaddition (32CA) reactions of azido alkynes leading to spirocyclic, tricyclic and bicyclic triazolooxazines has been studied within the molecular electron density theory (MEDT) at the MPWB1K/6-311G(d,p) level. The Electron localization function (ELF) characterizes the azido alkynes as zwitterionic species. Analysis of t...
Article
Full-text available
The [3+2] cycloaddition (32CA) reactions of norbornadiene with aryl and alkyl substituted diazomethylphosphonates (SDAPs) have been studied within the molecular electron density theory (MEDT). Electron localization function (ELF) shows the presence of a pseudoradical C3 center at the alkyl SDAPs, classifying them as pseudo(mono)radical species, whi...
Article
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A molecular electron density theory (MEDT) study is performed for the [3 + 2] cycloaddition (32CA) reactions of benzonitrile oxide (BNO) and diphenyldiazomethane (DPDM) to cyclopentene (CP) and norbornene (NBN) with the objective to analyse the experimentally observed acceleration in NBN reactions relative to the CP ones. The activation enthalpy of...
Article
Full-text available
A molecular electron density theory (MEDT) study for the [3+2] cycloaddition (32CA) reaction of 4‐chlorobenzonitrile oxide (CBNO) and β‐aminocinnamonitrile (ACN) has been performed at the MPWB1K/6‐311G(d,p) computational level. This 32CA reaction, characterised as the zwitterionic type (zw‐type), presents an activation enthalpy of 11.8, 14.2 and 16...
Article
A molecular electron density theory (MEDT) study for the [3 + 2] cycloaddition (32CA) reaction of indoledione and N-methyl glycine with (E)-1-bromonitrostyrene leading to the spirooxindole-pyrrolidine adduct is presented. Electron localisation function (ELF) study of the in situ generated azomethine ylide classifies a pseudodiradical electronic str...
Article
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The [3+2] cycloaddition (32CA) reactions of strongly nucleophilic norbornadiene (NBD), with simplest diazoalkane (DAA) and three DAAs of increased electrophilicity, have been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6-311G (d,p) computational level. These pmr-type 32CA reactions follow an asynchronous one-step mecha...
Article
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A molecular electron density theory study is presented for [3 + 2] cycloaddition (32CA) reactions of 2,2-dimethyl-1-pyrroline-1-oxide with the nitrile functions to analyse the mechanism and experimentally observed regioselectivity. Electron localisation function (ELF) study predicts zwitter-ionic character of the cyclic nitrone, allowing its partic...
Article
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The regioselective synthesis of a potent antiviral sugar nucleoside isoxazole analogue from the [3+2] cycloaddition (32CA) reaction of aceto-nitrile-N-oxide (ANO) and acetyl-protected 5-ethynyl-2?-deoxyuridine (EDU) has been studied at MPWB1K/6-311G(d,p) level within the molecular electron density theory (MEDT) perspective. ANO is classified as a z...
Preprint
Full-text available
The [3+2] cycloaddition (32CA) reactions of strongly nucleophilic norbornadiene (NBD) with simplest diazoalkane (DAA) and three DAAs of increased electrophilicity have been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6-311G(d,p) computational level. These pmr-type 32CA reactions follow an asynchronous one-step mechanis...
Article
Full-text available
The [3 + 2] cycloaddition (32CA) reactions of 1-pyrroline-1-oxide with N-vinyl nucleobases leading to bicyclic N,O nucleoside analogues have been studied within the molecular electron density theory (MEDT) at the MPWB1K/6-311G(d,p) computational level. These non-polar zwitterionic type 32CA reactions take place through a one-step mechanism with min...
Article
Full-text available
A Molecular Electron Density Theory (MEDT) study is presented here for [3+2] cycloaddition (32CA) reactions of three trimethylsilyldiazoalkanes with diethyl fumarate. The presence of silicon bonded to the carbon of these silyldiazoalkanes changes its structure and reactivity from a pseudomonoradical to that of a zwitterionic one. A one-step mechani...
Article
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The [3 + 2] cycloaddition (32CA) reactions of 1‐pyrroline‐1‐oxide with acetylene and with a series of four symmetrically disubstituted acetylenes (XC ≡ CX, X = CH3, NH2, OH, F), leading to 4,5‐disubstituted bicyclic 4‐isoxazolines, have been studied within molecular electron density theory at the B3LYP‐D3/6‐311++G(d,p) computational level. These 32...
Article
The mechanism and regioselectivity of [3+2] cycloaddition (32CA) reactions of benzonitrile oxide with ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol has been studied in gas phase and in acetonitrile, ethyl acetate and tetrahydrofuran using the B3LYP functional in connection with 6-31G(d) basis set. The 32CA reactions followed one-st...
Article
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In the recent word, Quality Assurance has been defined to have potential significance in Higher Education Institutions. Assessment of the Quality Assurance in a Higher Education Institution has gained importance to ensure quality education ensuring academic, social, moral and cultural development of the young individuals stepping into the domain of...
Article
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In present report, a combined experimental and theoretical study has been performed to address the isolation procedure and spectroscopic structure elucidation of polysaccharides such as xylomannan isolated from marine red algal source Scinaia interrupta. The structure of the polysaccharides obtained from the red algae of Scinaia interrupta has been...
Article
The [3+2] cycloaddition (32CA) reaction of benzonitrile oxide to α-methylene cyclopentanone and propionitrile oxide to γ-methyl-α-methylene-γ-butyrolactone, yielding regio- and stereochemically defined spiroisoxazolines, has been studied at the MPWB1K/6-311G(d,p) computational level. These processes proceed by a one-step mechanism through asynchron...
Article
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Density functional theory studies were performed to analyze the reactivity and selectivity of radical capture by N-t-butyl-α-aryl nitrones. Biologically relevant three important radicals viz. hydroxyl, methyl and hydroperoxyl were selected for the study. Topological analysis of the electron localization function (ELF) allows to classify these nitro...
Article
[3 + 2] cycloaddition (32CA) reaction of C,N-diaryl nitrone with benzylidene acetone has been studied to analyse the mechanism, selectivity and polar character of this nitrone-enone cycloaddition. Topological analysis of the electron localization function (ELF) shows the absence of pseudoradical and carbenoid centre in the nitrone, which allows its...
Article
The [3 + 2] cycloaddition (32CA) reaction of phenyl azide 4 with ethynylbenzene 5 in presence of ethyl magnesium bromide (EtMgBr) has been studied within the Molecular Electron Density Theory with the aim to rationalise the high‐yielding direct regioselective synthesis of 1,5‐disubstituted‐1,2,3‐triazoles. Topological analysis of the electron local...
Article
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Citation Information: "Beauty of Golden Ratio in paintings, architecture, music, nature and technology", published in September 2018, Communique (An Academic Journal of Durgapur Government College), ISSN: 0973-8584, pp: 19-24. Abstract: The mesmerizing captivation of golden ratio has resulted in its astounding functionality in internationally acc...
Article
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The [3 + 2] cycloaddition (32CA) reaction of an α-santonin derivative, which has an exocyclic C–C double bond, with p-bromophenyl nitrile oxide yielding only one spiroisoxazoline, has been studied within the molecular electron density theory (MEDT) at the MPWB1K/6-311G(d,p) computational level. Analysis of the conceptual density functional theory (...
Article
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[3+2] cycloaddition reaction of C-(pyridin-3-yl)-N-phenyl nitrone and 2-propen-1-ol yields stereochemically defined potent antinociceptive isoxazolidine derivative. Computational Quantum calculations (CQC) are performed for this synthesis to predict the polar character, mechanism and selectivity within the framework of molecular electron density th...
Article
The [3+2] cycloaddition (32CA) reactions of C-phenyl-N-methyl nitrone to acyclic olefins bearing electron donating and weak electron withdrawing groups lead to complete ortho regioselectivity. The experimentally observed ortho selectivity can be rationalized from the activation energies of the located transition states at DFT/MPW1PW91/6-311G(d,p) l...
Article
N-tert-butylmethanimine N-oxide is a potent spin-trapping probe for biologically important radicals, and this nitrone undergoes complete regioselective cycloadditions to less electron-deficient monosubstituted olefins. In the present study, solvent effects on the cycloaddition of this nitrone to styrene have been theoretically studied in terms of t...
Article
Our thoughts, intentions, decisions and actions are dictated by our emotions. Emotions trigger the release of different hormones in human body which affect our mood and these biochemical messengers are responsible to regulate normal functioning of tissues and organs especially the human brain. There exists a scientific interplay between our emotion...
Article
Cycloaddition reactions of C-aryl-N-methyl nitrones (with varied electron demand character) to cinnamoyl piperidines have been studied by both experimental and theoretical approaches. The reactions are completely regioselective. Endolmeta selectivity of the major isomer has been confirmed on the basis of UV-Vis, IR, NMR and X-ray studies. Global pr...
Article
Cycloaddition reaction of N-phenyl-a-amino nitrone to methyl vinyl ketone generates stereospecific isoxazolidine possessing antibacterial properties. In the present report, detailed theoretical study at DFT/B3LYP/6-311G + (d,p) level of theory has been carried out to analyze the preferred regio- and stereospecific mode of the reaction. Global prope...
Article
DFT analysis for radical capture by a series of biologically active amphiphilic alpha-phenyl-N-t-butyl nitrone derivatives has been reported in the present study. A detailed analysis of global and local reactivity descriptors has been presented from both natural and electrostatic based charges. Reactivities of the investigated nitrones for radical...
Article
DFT studies have been carried out for the cycloaddition reactions of a cyclic nitrone, 1-pyrroline-1-oxide and an acyclic nitrone, C,N-diphenyl nitrone to an unsymmetrically disubstituted dipolarophile, 1-cinnamoyl-1-piperidine. These reactions proved to be opposite to each other with respect to the electron demand character predicted by the electr...
Article
1,3-dipolar cycloaddition reactions of an electron deficient C-aryl-N-phenyl nitrone to benzylidene derivatives (with different electrophilicities) have been analyzed by density functional theory calculations. The transition states corresponding to the endo and exo approaches along the feasible regioisomeric reaction channels have been located for...