S. N. Datta

    Professor

    Department of Chemistry

    Indian Institute of Technology Bombay

    Powai, Mumbai 400076

    Ph:   022-2576 7156

    Fax:  022-2576 7152, 2572 3480

    Email: sndatta[at]chem.iitb.ac.in

    Group Webpage

Research Interests

  

      Our interest spans two main research areas of theoretical chemistry, namely, Photosynthesis in green plants and Magnetism in chemistry.

 

      Green Plant Photosynthesis

      We have been investigating the theory of exciton-phonon interaction in a molecular crystal and numerically simulating the exciton dynamics on thylakoid membrane.  This has led to the estimation of the NADPH production rate in chloroplast in a fairly narrow range.  The latter rate can be used to solve the kinetics of the dark cycle of reactions and determine the temperature dependence of glucose production rate in green plants.  So far, we have been successful in deriving a rate expression for CO2 assimilation that agrees with the observed rate for different types of C4 plants.

      We also work on the quantum chemical determination of the absolute free energy of redox reactions involved in the so-called Z scheme and the corresponding rate of electron transfer.  This line of work explains the redox behavior of species in thylakoid and generates some idea about the environment within the membrane, besides confirming the validity of the Z scheme on a theoretical basis.

 

Magnetism in Chemistry

      Quantum chemical calculations are carried out to determine the nature of intra-molecular and inter-molecular magnetic interactions and estimate the corresponding exchange coupling constant.  The formation of a ferromagnetic solid, however, depends on the crystal structure.  We also explore magnon-based theoretical treatments for ferromagnetic and anti-ferromagnetic molecular crystals.

 

      We have been involved in deriving the correct Hamiltonian operators for atoms and molecules in a strong magnetic field.  The treatment is necessarily relativistic in nature.  We use interactions from quantum electrodynamics.  So far, we have prepared Hamiltonians for atomic systems.  These operators can be used in quantum mechanical calculations on atomic systems in strong field.  They reduce to the traditionally known Hamiltonians and some correction terms in the so-called non-relativistic limit and for a weak field.       

 

Present Research Group

 

Graduate Students:  Md. Ehesan Ali; Anirban Panda; Nital Mehta.

Undergraduates:  Sameer Patwardhan; Abhisek Singha Roy; Aritro Sinha Roy.

 

 

Representative Publications

 

  1. Datta, Sambhu N.; Misra, A., Retarded Boson-Fermion Interaction in Atomic Systems, Journal of Chemical Physics, Vol. 125, (2006), 084111-084118.
  2. Mehta, Nital; Panda, Anirban; Sengupta, Suvrajit; Datta, Sambhu N., Integrated Kinetics for the  Production of Glucose in Plant Cells and the Effect of Temperature,  Journal of Physical Chemistry B,  Vol. 110 (2006),  10951-10961; 14524.
  3. Ali Md. Ehesan; Datta, Sambhu N., Density Functional Theory of Prediction of Enhanced Photomagnetic Properties of Nitronyl Nitroxide and Imino Nitroxide Diradicals with Substituted  Dihydropyrene Couplers, Journal of Physical Chemistry A, Vol. 110 (2006), 10525-10527.
  4. Ali Md. Ehesan; Datta, Sambhu N., Theoretical Investigation of Magnetic Properties of a dinuclear copper complex [Cu2(m-OAc)4(MeNHpy)2], Journal of Molecular Structure:THEOCHEM, Vol. 775 (2006), 17-25.
  5. Ali Md. Ehesan; Datta, Sambhu N., Broken-Symmetry Density Functional Theory Investigation on Bis-Nitronyl Nitroxide          Diradicals: Influence of Length and Aromaticity of Couplers, Journal of Physical Chemistry A, Vol. 110 (2006), 2776-2784.
  6. Datta, Sambhu N., Derivation of Quantum Langevin Equation from an Explicit Molecule-Medium Treatment in Interaction Picture, Journal of Physical Chemistry A, Vol. 109 (2005), 11417-11423.
  7. Panda, Anirban; Datta, Sambhu N., Transport of excitation energy in a molecular aggregate. VIII. Numerical simulation of exciton processes in thylakoid membrane, International Journal of Quantum Chemistry, Vol. 105 (2005), 84-98.
  8. Misra, Anirban; Datta, Sambhu N., Relativistic dynamics of half-spin particles in a homogeneous magnetic field: An atom with nucleus of spin Journal of Chemical Physics, Vol. 123 (2005), 064101-064110.
  9. Ali, Md. Ehesan; Vyas, S.; Datta, Sambhu N., Ab Initio Quantum Chemical Investigation of Intramolecular Magnetic Interaction in Some Diradical Derivatives of Imino Nitroxide and Nitronyl Nitroxide, Journal of Physical Chemistry A, Vol. 109 (2005), 6272-6278.
  10. Vyas, S.; Ali, Md. Ehesan; Hossain, E.; Patwardhan, S.; Datta, Sambhu N., Theoretical Investigation of Intramolecular Magnetic Interaction through an Ethylenic Coupler, Journal of Physical Chemistry A, Vol. 109 (2005), 4213-4215.
  11. Pandey, A.; Datta, Sambhu N., Theoretical Determination of Standard Oxidation and Reduction Potentials of Chlorophyll-a in Acetonitrile, Journal of Physical Chemistry B, Vol. 109 (2005), 9066-9072.