Magnetic materials play an important role in current information technology. The discovery that a {Mn12} cluster retains its magnetization in the absence of magnetic field may prove to be of immense technological importance. Among several possible applications, the most promising are high-density data storage and quantum computation.The barrier for reorientation of magnetization in these 'Single-Molecule Magnets' (SMMs) is due to the presence of a large ground spin state and Ising-type anisotropy. During the last decade, synthetic chemists have been engaged in the synthesis of new SMMs with the aim to increase this barrier height.Several polynuclear transition metal complexes have been reported but the barrier height has not been raised beyond that observed for the original {Mn12} family of compounds. Therefore the synthesis of a new generation single molecule magnets with enhanced properties is still a major challenge.Density functional theory (DFT) has emerged as new computational tool for the calculation of the electronic structure of large molecules. The key physical parameters (J,S,D and E) of large molecules can be reliably calculated using DFT. DFT methods have now reached a level where predictions can be made.The fundamental objective of the proposed project is to adopt a new approach for the synthesis of new generation materials whereby computational techniques will be extensively used for the prediction of magnetic properties.The synthesis of the predicted compounds will be carried out with the expertise knowledge of the host institute. The synthesised materials will be subjected to X-ray diffraction, magnetic measurements and EPR spectroscopy.This new approach will lead to the invention of new class materials possessing potential technological applications. In this respect the project is multidisciplinary encompassing computational chemistry, inorganic chemistry, physical chemistry, physics and materials science.