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Scientific Contributions
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Prof. R. C. Deka  and his group is working on fundamental aspects of catalysis, nanotechnology, drug design and atmospheric chemistry. Theoretical and experimental studies on heterogeneous catalysis are being carried out with an aim to understand the nature of active sites and reaction mechanisms. ab initio and density functional theory calculations are used to study electronic structure and reactivity of zeolite catalysts, metal clusters, supported metal clusters, carbon nanotubes, functionalized carbon nanotubes, varieties of drug molecules and volatile organic compounds.  Prof. Deka’s theoretical studies involve usages of new computational chemistry methodologies and expanding the scale and efficiency to provide realistic simulations. The team also performs experimental studies in modifying zeolite, metal oxide nanoparticles and layered double hydrotalcite and uses them for various organic reactions such as Henry reaction, phenol oxidation, Knoevenagel reaction etc. In the field of theory, Dr. Deka played a key role in developing a new Fragment Molecular Orbital (FMO) method for zeolites (J. Phys. Chem. A 112, 2008, 11808).  He has also developed a code for calculating tunnelling correction using Eckart potential barrier.

 

Prof. Deka has strong collaboration with several leading experimentalists and theoreticians of universities, IITs, CSIR laboratories in the country and abroad. 

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Catalysis (Computational)
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Reaction Intermediates of CO Oxidation on Gas Phase Pd4 Clusters: A Density Functional Study

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(Journal of the American Chemical Society, 2009, 131, 13252–13254)
 

Mechanism and kinetics of catalytic oxidation of CO to CO2 over Ptn+and MPtn-1+, (M=Sn, Rh &Ru; n=3, 4) clusters

(Molecular Catalysis, 2021, 509, 111638)

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Tuning the transition barrier of H2 dissociation in the hydrogenation of CO2 to formic acid on Ti-doped Sn2O4 clusters

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(PCCP, 2021, 23, 204-210)

Catalysis (Experimental)

Influence of zeolite framework on the structure, properties, and reactivity of cobalt phenanthroline complex: a combined experimental and computational study.

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(The Journal of Physical Chemistry C, 2011, 115, 9601-9607)

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Comparative Study of Potassium Salt-Loaded MgAl Hydrotalcites for the Knoevenagel Condensation Reaction

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(ACS Omega, 2018, 3, 7086–7095)

Drug Design

Computational modelling of nanotube delivery of anti-cancer drug into glutathione reductase enzyme

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(Scientific Reports, 2021, 11,  1-14)

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Dynamics of Fullerene-Mediated Heat-Driven Release of Drug Molecules from Carbon Nanotubes

 

(The Journal of Physical Chemistry Letters, 2013, 4, 4126-4132)

Atmospheric Chemistry

Computational study on night-time reaction of 1, 1-Dichlorodimethylether (DCDME) CH3OCHCl2 with NO3radical and the fortuity of alkoxy radical CH3OC(O)Cl2

 

(Chemical Physics Letters, 2018, 701,157-164)

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Tropospheric Oxidation of 1H-Heptafluorocyclopentene (cyc-CF2CF2CF2CF═CH−) with OH Radicals: Reaction Mechanism, Kinetics, and Global Warming Potentials

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(ACS Earth Space Chem. 2021, 5, 1792–1800)

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Ongoing Projects

  1. Tuning metal oxide clusters for selective catalytic hydrogenation of CO2 to organic acids using Quantum chemical methods. Rs. 298060/- (2020-2023)

  2. Theoretical investigation of methane oxidation catalyzed by metal nanoclusters supported on zeolites, Department of Science and Technology, Rs. 47,00,000/- (2017-2020).

Completed Projects

  1. Continuous Flow reaction-An Attempt to Miniaturization of some pharmaceutical processes, DST-SERB, New Delhi, amount: Rs. 47,40,120/- (2017-2020)

  2. Studies on structure & dynamics of antisense molecules: Capability building for advanced research, Department of Biotechnology, New Delhi, amount: Rs. 61,95,000/- (2017-2020)

  3. Profiles in History of Science from North-East India - A Delineation of one Scientist and two Medical Institutions of the Region that Trace their Origins back to the 19th Century, Indian National Science Academy, Rs. 7,80,000/- (2017-2019).

  4. Hybrid Quantum Mechanics/Molecular Mechanics Calculation on Palladium Supported TiO2 for CO Oxidation, DST-UKIERI, New Delhi, amount: Rs.31,25,000 (2014-2015)

  5. Computational Studies of Bare and Zeolite-Supported Metal Nanoclusters  and their Application in Catalysis, Department of Science and Technology, New Delhi, amount: Rs. 53,00,000/- (2013-2016)

  6. Synthesis, Characterization and Application of Novel Solid Base Green Catalysts for Nucleophilic Addition Reactions, Department of Science and Technology, New Delhi, amount: Rs. 30,30,200/- (2009-2012)

  7. Computational studies of bare and zeolite-supported palladium nanoclusters and their application in catalysis, Department of Science and Technology, New Delhi, amount: Rs. 30,65,400/- (2009-2012)

  8. Structure and stability of transition metal cations in the framework of ZSM-5 zeolite: an embedded cluster approach, Council of Scientific and Industrial Research, New Delhi, 2005-2008.

  9. Synthesis and studies on Hetero-Ligand peroxo and polymer immobilized peroxo complexes of some transition metal, Department of Science and Technology, New Delhi, 2003-2006.

  10. Structure-property relationship of zeolite catalysts: a computer modeling approach, by Department of Science and Technology, New Delhi, 2002-2005.

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