Abhijit Dutta

Abhijit Dutta
College · Chemistry

Assistant Professor in College of Assam

About

20
Publications
4,143
Reads
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157
Citations
Introduction
Abhijit Dutta does research in computational and theoretical Material Chemistry and obtained PhD degree in Chemistry from Assam University, silchar, India. He also did his PDF in molecular machine project. He was former Guest Faculty in Educational science, Department of Education, Assam University, Silchar, India...Currently working in College as Assistant Professor
Education
August 2013 - July 2017
Assam University
Field of study
  • DFT

Publications

Publications (20)
Article
Quantum chemical study has been performed on finite-sized bi-metallic Rh3M alloys, M = Ag, Ir, Pd, Pt, Au, derived from magic cluster, Rh4. Bond length of C–O and N–O are noticed to be elongated in the presence of rhodium alloy clusters. CO2 and NO2 gases are found to be highly adsorbed on Rh3M clusters, which is confirmed by stretching frequency o...
Article
A density functional study is performed to establish the structural, electronic, magnetic and catalytic properties of ruthenium- or osmium-doped bimetallic as well as ruthenium-osmium-doped tri-metallic rhodium alloy clusters. Stability parameters like stability function, HOMO-LUMO gap and deformation electron density suggest a higher stability of...
Article
A new water soluble rhodium(III) complex [Rh(η4-L)Cl] (1a) has been isolated from the reaction between RhCl3.3H2O and salophen ligand [L = N,N′-bis(salicylidene)-1,2-phenylenediamine (a)] in 1:1 molar ratio in dichloromethane solution. The complex 1a has been characterized by FT-IR, UV-vis, ESI-MS, 1H and 13C NMR spectroscopy. Theoretical calculati...
Article
Full-text available
Methodical exploration is performed on Rhn (n = 9–20) clusters in the gas phase with all electron relativistic methods using density functional theory (DFT) within the generalized gradient approximation. Neutral clusters with even atoms of rhodium and ionic clusters containing odd atoms of rhodium are optimized with odd multiplicities, while neutra...
Article
A series of new mononuclear multifunctional lanthanide(III)‐Schiff base complexes have been synthesized and characterized by elemental analyses, FTIR, ¹H NMR and UV/Vis spectroscopy. Potentially tridentate, the Schiff‐base ligand is based on a ‘salicyldimine’ core with a long and flexible alkoxy group which coordinates to lanthanide ions in its zwi...
Article
A systematic density functional theory (DFT) investigation has been performed to understand adsorption phenomenon as well as the mechanism of hydrogen molecule dissociation to form metal hydride, catalyzed by bare and activated carbon supported small rhodium clusters. H−H bond length of hydrogen molecule adsorbed on activated carbon supported rhodi...
Article
Rhodium clusters are very important finite size materials because of their unique electronic, magnetic and catalytic properties. Tuning the physical and chemical properties of rhodium clusters by incorporating different metal and non-metal atoms have found a great research interest in recent years. In this study, non-metal atoms of group 13, viz.,...
Article
Systematic investigation on lowest energy NO adsorbed neutral and ionic Rhn (n=2-8) clusters in the gas phase are executed with all electron relativistic method using density functional theory (DFT) within the generalized gradient approximation. Geometrical parameters like bond length, adsorption energy, vibrational stretching frequency and reactiv...
Article
Full-text available
Systematic investigations on lowest energy CO adsorbed neutral and ionic Rhn (n = 2–8) clusters in the gas phase are performed with all electron relativistic method using density functional theory within the generalized gradient approximation. Geometrical and electronic parameters are evaluated to understand the bonding nature as well as the bindin...
Article
Full-text available
A new coumarin based Schiff-base chemosensor-(E)-7-(((8-hydroxyquinolin-2-yl)methylene) amino)-4-methyl-2H-chromen-2-one (H11L) was synthesized and evaluated as a colorimetric sensor for Fe3+ and fluorescence “turn on-off” response of Zn2+ and Cu2+ using absorption and fluorescence spectroscopy. Upon treatment with Fe3+ and Zn2+, the absorption int...
Article
Rhodium nano clusters exhibit unique electronic, magnetic and catalytic properties. Physical and chemical properties of rhodium cluster can be tuned by incorporating different metal and non metal atoms. In this study magnesium doped rhodium clusters are investigated to evaluate their structure, stability, electronic and magnetic properties using de...
Article
Schiff base pyridin-2-ylimino methyl naphthanol (HL) was synthesized and characterized by spectroscopic (FTIR, ESIMS and NMR) techniques. The ligand was reacted with perchlorate salts of Mn+2, Co+2 and Ni+2. ESIMS mass spectra indicate formation of mononuclear complex ML2 for all three complexes. CoL2 crystallizes in P 21/n space group, adopting a...
Article
A new coumarin based Schiff-base dual chemosensor-(E)-2-(((8-hydroxyquinolin-2-yl)methylene)amino)-6H-benzo[c]chromen-one (H10L) was synthesized and characterized. This chemosensor was evaluated as a colorimetric sensor for Fe3+ and fluorescence turn-on response for Zn2+ among the various survey metal ions. The stoichiometric ratio and association...
Article
Two new ternary fluoro complexes of zinc(II) and cadmium(II), [MF2(Bim) (H2O)] (M= Zn, Cd;Bim = benzimidazole) were synthesised from the interaction of hydrated metal(II) oxide and benzimidazole in the presence of bifluoride at a spontaneously attained pH of 6 in aqueous medium. Obtained as stable microcrystalline solids the complexes were characte...
Article
Systematic investigation on the lowest energy electronic structure of neutral, cationic and anionic Rhn (n=2-8) clusters in the gas phase are performed with all electron relativistic method using density functional theory within the generalized gradient approximation. Lowest energy structures of neutral and ionic rhodium clusters are evaluated with...
Article
Full-text available
Interaction of monooaqua and diaqua ruthenium complexes such as, [trans-RuCl3(H2O)(3H-imidazole)(dmso-S)] I, [trans-RuCl2(H2O)2(3H-imidazole)(dmso-S)]+1 II, [trans-RuCl3(H2O)(4-amino-1,2,4-triazole)(dmso-S)] III and trans-RuCl2(H2O)2(4-amino-1,2,4-triazole)(dmso-S)]+1 IV, which are formed after intracellular aquation of their respective complexes,...

Questions

Questions (2)
Question
I wish to simulate a transition metal complex docked with protein or DNA. But, I am facing some problem during the preparation of topology with .pdb file.
1. As MCPB.py doesn't support a transition metal-containing .pdb in tleap directly then what is the easiest method to prepare .inpcrd and .prm7, .rst7 from a metal-containing .pdb file.
2.  How I can proceed with MD simulation ( Amber 18 software) by taking a docked structure (or taking separate metal complex and protein) having transition metal complex (like cisplatin) with the protein or DNA. 
Question
How and why I can use Nudge Elastic Band (NEB) method in Gaussian09

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Projects

Project (1)
Project
To correlate theory wit experimental result