G. Rajaraman

    Assistant Professor

    Department of Chemistry

    Indian Institute of Technology Bombay

    Powai, Mumbai 400076

    Ph:   022-2576 7183

    Fax:  022-2576 7152

    Email: rajaraman[at]chem.iitb.ac.in

    Group Webpage

Academic Background

Ph.D.; University of Manchester, Manchester, UK (2001-2004),  

M.Sc.; Department of Chemistry, Bharathidasan University, Trichy, India (1999-2001)  


Professional Experience

AvH Fellow, University of Heidelberg, Heidelberg, Germany (2005-2007) 

Marie-Curie Research Fellow (MC-IIF), University of Florence, Florence, Italy (2007-2009)

Assistant Professor, IIT Bombay (December-2009- )

Research Interests

My main research interest is in the broad area of applied computational chemistry and spectroscopic methods in inorganic systems. Some special interests include:

  • Molecular Magnetism2-4, 11-16:
    • Computational and spectroscopic (EPR) approach towards understanding and predicting the properties of Molecular Nano Magnets (MNMs) and magnetic materials
  • Catalysis6-8
    • Molecular modeling of inorganic compounds: Modelling bio-inspired catalytic reactions - implications to metalloenzymes and model complexes.
    • Modelling spin state dependent catalytic reactivity of Heme and Non-Heme iron systems.
  • Spectroscopy4, 9, 10, 16
    • Calculating and predicting the spectra (EPR, absorption, IR-Raman, NMR and Mossbauer) of Inorganic complexes
    • Determination of solution structures of paramagnetic compounds by EPR resonance and computational methods (MM-DFT-EPR approach)
  • Surface Chemistry1, 5
    • Understanding structure, reactivity and magnetic properties of molecules on the surfaces
    • DFT and Periodic DFT modelling of thiol containing compounds on the Au(111) surface
    • Modelling transition metal mediated catalytic reactions on surfaces (heterogeneous catalysis)


Representative /Recent Publications

1. "The Structure, Energetics and Magnetic properties of alkylthiols and nitronyl nitroxide radical thiols on Au(111): A density functional Theory exploration." Gopalan Rajaraman, Federico Totti, Matteo Tusa, Andrea Caneschi, Dante Gatteschi, J. Am. Chem. Soc., submitted

2. "Density functional studies on the exchange interaction of a dinuclear Gd(III)-Cu(II) Complex: Method assessment, magnetic coupling mechanism and magneto-structural correlations" Gopalan Rajaraman, Federico Totti, Alessandro Bencini, Andrea Caneschi, Roberta Sessoli, Dante Gatteschi Dalton Trans. 2009, 3153.

3. "Theoretical methods enlighten magnetic properties of a family of Mn6 single-molecule magnets" Eduard Cremades, Joan Cano, Eliseo Ruiz, Gopalan Rajaraman, Constantinos J Milios, J, E. K. Brechin, Inorg. Chem. 2009, 48, 8012.

4. "Distribution and Transferability of Spin-Hamiltonian Parameters in a Family of Cr(III)7M(II) 'Wheels" Stergios Piligkos, HøWeihe, Eckhard Bill, Frank Neese, Hassane El Mkami,G raham M. Smith, David Collison, Gopalan Rajaraman, Grigore A. Timco, Richard E. P. Winpenny, Eric J. L. McInnes. Chem. Eur. J. 2009, 15, 3152.

5. "Modeling thiols on Au(111). Structural, thermodynamic, and magnetic properties of simple thiols and thiol- radicals" Alessandro Bencini, Gopalan Rajaraman, Federico Totti, Matteo Tusa, Superlattice Mircrost. 2009, 46,4.

6. "Epoxidation of cyclooctene by a non-heme FeIV=O complex: A density functional study" Peter Comba, Gopalan Rajaraman Inorg. Chem. 2008, 47, 78.

7. "Catalytic Reaction mechanism of Cu(II) Mediated Aromatic ortho-Hydroxylation: A hybrid DFT and Ab initio exploration" Peter Comba, Stefen Knoppe, Bodo Martin, Gopalan Rajaraman, Claudio Rolli, Brat Shapiro, Timon Stork, Chem. Eur. J. 2008, 14, 344. .

8.  "Novel biomimetic high-valent non-heme iron oxidants for the cis-dihydroxylation and epoxidation of olefins" Jochen Bautz, Peter Comba, Carlos L Laorden, Matthias Menzel, Gopalan Rajaraman Angew. Chem. Int. Ed. Eng., 2007, 46, 8067.

9. "Determination of solution structures of Bis- and Tris(macrocyclic) melamine Cu(II) complexes" Peter Comba, Yaroslav D Lampeka, Alaxander I. Prikhod'ko, Gopalan Rajaraman, Inorg. Chem. 2006, 45, 3632.

10. "DFT models for coppe(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution and spectroscopy" Mihail Atanasov, Peter Comba, Bodo Martin, Vera Mü GGopalan Rajaraman and Heidi Rohwer. J. Comput. Chem., 2006, 12, 1263.

11. "Theoretical Determination of the Exchange Coupling Constants of a Single-Molecule Magnet Fe10 Complex" Gopalan Rajaraman, Eliseo Ruiz, Joan Cano, Santiago Alvarez Chem. Phys. Lett., 2005, 415, 6.

12. "Theoretical studies on a binuclear and tetranuclear Ni pivalate Complexes" Gopalan Rajaraman, Kirsten E. Christensen, Finn K. Larsen, Grigore A. Timco and R. E. P. Winpenny, Chem. Comm. 2005, 3053.

13. "Symmetry and Topology Determine the MoV-CN-MnII Exchange Interactions in High-Spin Molecules" Eliseo Ruiz, Gopalan Rajaraman, Santiago Alvarez, B_atrice Gillon, John Stride, Rodolphe Clerac,Joulia Larionova, and Silvio Decurtins Angew. Chem. Int. Ed. Engl., 2005, 117, 2771.

14. "A Family of Manganese Rods: Syntheses, Structures and Magnetic Properties" Gopalan Rajaraman, Muralee, Murugesu, Carolina E Sañ, Monica Soler, Wolfgang Wernsdorfer, Madeleine Helliwell, Chris Muryn, Jim Raftery, Simon J Teat, George Christou, Euan K. Brechin J. Am. Chem. Soc. 2004, 126, 15445 .

15. "Density functional calculations of exchange interactions in a tetradecametallic iron cluster with a very large spin ground state." Gopalan Rajaraman, Joan Cano, Euan K. Brechin, Eric. J. L McInnes Chem. Comm. 2004, 1476.

16. "Single crystal Parallel mode EPR spectroscopy of an S=6 ground state Transition metal Cluster." Stergios Piligkos, David Collison, Vasily S Oganesyan, Gopalan Rajaraman, Grigore Timko, Andrew J.Thomson, Richard E. P. Winpenny, Eric. J. L. McInnes Phy. Rev. B. 2004, 69, 134424.