Computational Chemistry Laboratory
Current Reseach Interest
Molecular Electrides
A molecule in which non-nuclear maxima (NNM) exist with a localization of electron density that causes a negative value of the Laplacian of the electron density is known as a Molecular Electride. Due to the loosely bound electrons, electrides possess high non-linear optical properties, reducing ability, and can activate several small molecules.
Unprecedented Metal-Metal Bonding
Several σ-donor ligands act through the heads of dimeric metals and help to stabilize viable complexes with Metal-Metal bonds, where a low oxidation state on the metals is observed. Such complexes also possess interesting Metal-Ligand bonding therein.
Macromolecules in solution
Polymers and/or cages may have different geometries, and hence can exhibit different properties in solids and in solutions. The polarity of the solvents or the presence of ions plays a crucial role in this regard. The dynamics of these macromolecules in solution help to understand the unusual geometrical and spectroscopic phenomena.