Synthetic and Computational Approach on novel Transitional metal and 3d-4f Molecular Magnetic Materials

This thesis deals with the design, synthesis, structures and modeling of spin-Hamiltonian parameters (such as J, D and g–tensors) in manganese complexes and mixed transition metal-lanthanide (3d-4f) based complexes using both experimental and computational tools. Certain mononuclear/polynuclear complexes are capable of retaining their magnetization even in the absence of magnetic field which gives rise to magnetic hysteresis at a molecular level and an ability to act as magnets below their blocking temperature (TB) and these molecules are termed Single Molecule Magnets (SMMs). I have synthesized, characterized and theoretically studied ranges of {Mn₂} dinuclear, {Mn₇} and {Mn₄} polynuclear complexes, also the 3d-4f species such as Mn^III-Ln^III, Co^III-Ln^III (Ln= Nd, Pr, Sm, Gd, Tb, Dy, Ho, Er and Yb) complexes and provided several clues to enhance the SMM behavior.