Deepa Devarajan

Postdoctoral Researcher

Work: 865.241.3063

E358, Bldg. 2040
1 Bethel Valley Rd.
Oak Ridge, TN 37831-6309



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Education / Biography

Ph.D. in Chemistry, Philipps-Universität Marburg, Germany

MSc. in Chemistry, Bharathidasan University, Tiruchirapalli



Research Interests


  • Molecular Dynamic Simulation of Dissolved Organic Matter and Its Interaction with Mercury

  • Density Functional Theory (DFT) Calculations of Mercury Speciation and Stability Constants

  • DFT Calculations of Chemical Catalysis and Reaction Mechanisms of Organometallic and Organic Chemical Transformations
  • Bonding Analysis of Chemical Bonds in Molecular Systems




  • Hydrodynamic Radii of Intrinsically Disordered Proteins Determined from Experimental Polyproline II Propensities” Maria E. Tomasso, Micheal J. Tarver, Deepa Devarajan, and Steven T. Whitten, PLoS Comput. Biol., 2016, DOI:10.1371/journal.pcbi.1004686.
  • Contrasting Mechanisms and Reactivity of Tl(III), Hg(II), and Co(III) for Alkane C-H Functionalization” Daniel H. Ess, Samantha Gustafson, Jack Fuller, Deepa Devarajan, Justin Snyder, Roy Periana, Brian Hashiguchi, and Michael Konnick, Organometallics, 2015, 34, 5485-5495.
  • Activation-Strain Analysis Reveals Unexpected Origin of Fast Reactivity in Heteroaromatic Azadiene Inverse-Electron-Demand Diels–Alder Cycloadditions” Austin Talbot, Deepa Devarajan, Samantha J. Gustafson, Israel Fernández, F. Matthias Bickelhaupt, and Daniel H. Ess, Org. Chem., 2015, 80, 548-558.
  • Is There a Need to Discuss Atomic Orbital Overlap When Teaching Hydrogen–Halide Bond Strength and Acidity Trends in Organic Chemistry?” Deepa Devarajan, Samantha J. Gustafson, F. Matthias Bickelhaupt, and Daniel H. Ess, J. Chem. Educ., 2015, 92, 286-290.
  • Main-Group Compounds Selectively Oxidize Mixtures of Methane, Ethane, and Propane to Alcohol Esters” Brian G. Hashiguchi, Michael M. Konnick, Steven M. Bischof, Samantha J. Gustafson, Deepa Devarajan, Niles Gunsalus, Daniel H. Ess, Roy A. Periana, Science, 2014, 343, 1232-1237.
  • Direct Stereospecific Synthesis of Unprotected N-H and N-Me Aziridines from Olefins” Jawahar L. Jat, Mahesh P. Paudyal, Hongyin Gao, Qing-Long Xu, Muhammed Yousufuddin, Deepa Devarajan, Daniel H. Ess, László Kürti, and John R. Falck, Science, 2014, 343, 61-65.
  • Intermolecular N-H Oxidative Addition of Ammonia, Alkylamines, and Arylamines to a Planar σ3-Phosphorus Compound via an Entropy-Controlled Electrophilic Mechanism” Sean M. McCarthy, Yi-Chun Lin, Deepa Devarajan, Hemant Yennawar, Daniel H. Ess, and Alexander T. Radosevich,  J. Am. Chem. Soc., 2014, 136, 4640–4650.
  • Selective CH Functionalization of Methane, Ethane, and Propane by a Perfluoroarene Iodine (III) Complex” Michael M. Konnick, Brian G. Hashiguchi, Deepa Devarajan, Nicholas C. Boaz, T. Brent Gunnoe, John T. Groves, Niles Gunsalus, Daniel H. Ess, and Roy A. Periana, Angew. Chem. Int. Ed., 2014, 53, 10490–10494.
  • 1,2-Addition of Dihydrogen across Rh(III)–OMe Bonds”  Samantha A. Burgess, Deepa Devarajan, Tamara Bolaño, Daniel H. Ess, T. Brent Gunnoe, Michal Sabat, and William H. Myers,  Inorg. Chem., 2014, 53, 5328–5340.
  • Theory of divalent main group H2 activation: Electronics and quasi classical trajectories” Deepa Devarajan, Charles E. Doubleday, and Daniel H. Ess, Inorg. Chem., 2013, 52, 8820–8833.
  • Theory of Late-Transition-Metal Alkyl and Heteroatom Bonding: Analysis of Pt, Ru, Ir, and Rh Complexes” Deepa Devarajan, Brent Gunnoe, and Daniel H. Ess, Inorg. Chem., 2012, 51, 6710–6718.
  • Metal-Mediated Dihydrogen Activation. What Determines the Transition-State Geometry?” Deepa Devarajan and Daniel H. Ess, Inorg. Chem., 2012, 51, 6367–6375.
  • Are They Linear, Bent, or Cyclic? Quantum Chemical Investigation of the Heavier Group 14 and Group 15 Homologues of HCN and HNC” Deepa Devarajan and Gernot Frenking, Chem. Asian J., 2012, 7, 1296 – 1311.
  • Variational fractional-spin density-functional theory for diradicals” Degao Peng, Xiangqian Hu, Deepa Devarajan, Daniel H. Ess, Erin R. Johnson, and Weitao Yang, J. Chem. Phys., 2012, 137, 114112-114119.
  • Chiral Salicyloxazolines as Auxiliaries for the Asymmetric Synthesis of Ruthenium polypyridyl Complexes“ Lei Gong, Seann P. Mulcahy, Deepa Devarajan, Klaus Harms, Gernot Frenking and Eric Meggers, Inorg. Chem., 2010, 49, 7692–7699.